url stringlengths 63 66 | repository_url stringclasses 1
value | labels_url stringlengths 77 80 | comments_url stringlengths 72 75 | events_url stringlengths 70 73 | html_url stringlengths 52 56 | id int64 3.39M 3.04B | node_id stringlengths 18 32 | number int64 1 4.39k | title stringlengths 3 367 | user dict | labels listlengths 0 5 | state stringclasses 2
values | locked bool 2
classes | assignee dict | assignees listlengths 0 2 | milestone null | comments listlengths 0 30 | created_at timestamp[s]date 2012-02-26 12:10:46 2025-05-02 18:11:41 | updated_at timestamp[s]date 2012-02-26 14:52:41 2025-05-02 18:16:27 | closed_at stringlengths 0 20 | author_association stringclasses 3
values | type stringclasses 1
value | active_lock_reason stringclasses 2
values | sub_issues_summary dict | body stringlengths 0 119k | closed_by dict | reactions dict | timeline_url stringlengths 72 75 | performed_via_github_app null | state_reason stringclasses 4
values | is_pull_request bool 2
classes | draft bool 2
classes | pull_request dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
https://api.github.com/repos/materialsproject/pymatgen/issues/2718 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2718/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2718/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2718/events | https://github.com/materialsproject/pymatgen/issues/2718 | 1,434,381,029 | I_kwDOACgets5Vfurl | 2,718 | Issue with Trajectory.extend() | {
"login": "sylviancadars",
"id": 3882007,
"node_id": "MDQ6VXNlcjM4ODIwMDc=",
"avatar_url": "https://avatars.githubusercontent.com/u/3882007?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/sylviancadars",
"html_url": "https://github.com/sylviancadars",
"followers_url": "https://api.github.... | [] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"My intuition is that that there may have been a change in the format (numpy.darray of shape `(steps, 3, 3)` vs list of numpy.ndarrays of shape (3, 3)) of the lattice property that the to_trajectory() method of Vasprun or the Trajectory.extend() function(s) may not have followed, or the opposite. Does this make sen... | 2022-11-03T09:53:02 | 2022-11-03T15:41:29 | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Dear pymatgen developpers,
I am facing an issue with the extend() method of Trajectory instances created from Vasprun.to_trajectory().
Attached below is a tests containing three subsequent MD runs conducted on Si, and a script (test_traj_extend.py) designed to extract and concatenate trajectories with pymatgen.
... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2718/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2718/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2719 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2719/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2719/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2719/events | https://github.com/materialsproject/pymatgen/pull/2719 | 1,437,671,878 | PR_kwDOACgets5CSm5L | 2,719 | Add `copy()` methods to `ComputedEntry` and `ComputedStructureEntry` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/53947930)\n\nCoverage remained the same at 0.0% when pulling **39e244e67f76a0009da867d8817916c3c28124d7 on copy-computed-entry** into **0cfcbf682fe83018330cbf32750e10d0fbdde8e5 on master**.\n"
] | 2022-11-07T02:24:51 | 2022-11-07T02:55:08 | 2022-11-07T02:55:08Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | `MaterialsProject2020Compatibility` and `MaterialsProjectCompatibility` apply energy adjustments _in place_. Comparing adjustments between both correction schemes needs a way to copy computed entries.
I didn't add an abstract `copy()` method to `Entry` so other subclasses like `PDEntry` `ExpEntry` `TransformedPDEntr... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2719/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2719/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2719",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2719",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2719.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2719.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2720 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2720/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2720/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2720/events | https://github.com/materialsproject/pymatgen/pull/2720 | 1,438,539,703 | PR_kwDOACgets5CVe-u | 2,720 | Fix tensor mapping | {
"login": "utf",
"id": 1330638,
"node_id": "MDQ6VXNlcjEzMzA2Mzg=",
"avatar_url": "https://avatars.githubusercontent.com/u/1330638?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/utf",
"html_url": "https://github.com/utf",
"followers_url": "https://api.github.com/users/utf/followers",
"f... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/53970022)\n\nCoverage remained the same at 0.0% when pulling **e7602d45ab8c72c8e777a1bc0b3879fc6b7f2197 on utf:fix-tensor-mapping** into **dd884cfb532cc5531da8d0b9ee5a799b3943d070 on materialsproject:master**.\n",
"@ut... | 2022-11-07T15:20:25 | 2022-11-09T23:02:18 | 2022-11-07T22:57:11Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | A recent change (1bdd1b7c6f5b12079c48cc06a6e6443bec070ed3) broke tensor mapping by making the default tensor and value lists immutable tuples. Tests didn't catch this because there was no tests for creating a tensor mapping starting from an empty mapping.
This PR fixes the bug and adds a new test. If possible, pleas... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2720/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2720/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2720",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2720",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2720.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2720.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2721 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2721/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2721/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2721/events | https://github.com/materialsproject/pymatgen/pull/2721 | 1,438,799,255 | PR_kwDOACgets5CWWWH | 2,721 | VaspInputSet couldn't write cif structures | {
"login": "JiQi535",
"id": 54908836,
"node_id": "MDQ6VXNlcjU0OTA4ODM2",
"avatar_url": "https://avatars.githubusercontent.com/u/54908836?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/JiQi535",
"html_url": "https://github.com/JiQi535",
"followers_url": "https://api.github.com/users/JiQi53... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Pls add a test for this. ",
"\n[](https://coveralls.io/builds/53993905)\n\nCoverage remained the same at 0.0% when pulling **10afe194ff9fa6bb7b0ca08fa27bd549975ab2ea on JiQi535:master** into **ffbebceafc3482e1a63008974a6da64e522e78c9 on materialsproje... | 2022-11-07T18:32:14 | 2022-11-08T04:38:51 | 2022-11-08T04:38:03Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
This pr deals with the failure of writing .cif format structures by VaspInputSet. I encountered an error of `'PosixPath' object has no attribute 'lower'` when using the `write_input` method with `include_cif=True`. After casting the PosixPath to str, this problem is solved.
| {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2721/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2721/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2721",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2721",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2721.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2721.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2722 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2722/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2722/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2722/events | https://github.com/materialsproject/pymatgen/pull/2722 | 1,438,943,812 | PR_kwDOACgets5CW1co | 2,722 | [pre-commit.ci] pre-commit autoupdate | {
"login": "pre-commit-ci[bot]",
"id": 66853113,
"node_id": "MDM6Qm90NjY4NTMxMTM=",
"avatar_url": "https://avatars.githubusercontent.com/in/68672?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pre-commit-ci%5Bbot%5D",
"html_url": "https://github.com/apps/pre-commit-ci",
"followers_url": "... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54036761)\n\nCoverage remained the same at 0.0% when pulling **14b80dc160eee2e08cb13d89be34d57511b71bd4 on pre-commit-ci-update-config** into **dd884cfb532cc5531da8d0b9ee5a799b3943d070 on master**.\n"
] | 2022-11-07T20:36:22 | 2022-11-09T00:30:38 | 2022-11-09T00:09:31Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <!--pre-commit.ci start-->
updates:
- [github.com/PyCQA/autoflake: v1.6.1 → v1.7.7](https://github.com/PyCQA/autoflake/compare/v1.6.1...v1.7.7)
- [github.com/asottile/pyupgrade: v2.38.2 → v3.2.0](https://github.com/asottile/pyupgrade/compare/v2.38.2...v3.2.0)
- [github.com/psf/black: 22.8.0 → 22.10.0](https://github.co... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2722/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2722/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2722",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2722",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2722.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2722.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2723 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2723/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2723/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2723/events | https://github.com/materialsproject/pymatgen/issues/2723 | 1,439,093,656 | I_kwDOACgets5VxtOY | 2,723 | SpacegroupAnalyzer.get_symmetrized_structure() raises TypeError | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/bug",
"name": "bug",
"color": "9222c1",
"default": true,
"description": ""
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [] | 2022-11-07T22:25:16 | 2022-11-07T23:54:37 | 2022-11-07T23:54:37Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Using pymatgen `master` @ dd884cfb532cc5531da8d0b9ee5a799b3943d070 and `spglib` v2.0.2:
```py
import spglib
from pymatgen.core import Structure
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
print(f"{spglib.__version__=}")
struct = Structure.from_str('{"@module": "pymatgen.core.structure", "@clas... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2723/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2723/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2724 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2724/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2724/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2724/events | https://github.com/materialsproject/pymatgen/pull/2724 | 1,439,104,532 | PR_kwDOACgets5CXZHV | 2,724 | Raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"I think we need to be clear what spglib not returning symmetries mean. If it is a problem assigning any symmetry at all, then it should be an error. If it is a P1 structure, then it should return a single symmetry operation - the identity.",
"Also, let's try to keep linting fixes separate from code fixes unless ... | 2022-11-07T22:37:52 | 2022-11-08T02:48:11 | 2022-11-07T23:54:36Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Closes #2723. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2724/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2724/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2724",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2724",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2724.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2724.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2725 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2725/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2725/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2725/events | https://github.com/materialsproject/pymatgen/issues/2725 | 1,439,151,220 | I_kwDOACgets5Vx7R0 | 2,725 | SpacegroupAnalyzer returns duplicate symmetry operations | {
"login": "lbluque",
"id": 9788715,
"node_id": "MDQ6VXNlcjk3ODg3MTU=",
"avatar_url": "https://avatars.githubusercontent.com/u/9788715?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/lbluque",
"html_url": "https://github.com/lbluque",
"followers_url": "https://api.github.com/users/lbluque/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"`SpacegroupAnalyzer.get_symmetry_operations` calls `spglib.get_symmetry` with cell `self._cell`. The current implementation seems to attach magmoms in `self._cell` even when magmoms are not specified in `Structure`:\r\nhttps://github.com/materialsproject/pymatgen/blob/ffbebceafc3482e1a63008974a6da64e522e78c9/pymat... | 2022-11-07T23:25:35 | 2022-11-09T23:45:13 | 2022-11-09T23:45:13Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
The `SpacegroupAnalyzer` class returns a list of symmetry operations, where each unique symop appears twice.
This seems to be related to the upgrade of spglib, since the issue occurs with spglib >= 2, but not with earlier versions.
**To Reproduce**
Steps to reproduce the behavior:
```pyt... | {
"login": "lbluque",
"id": 9788715,
"node_id": "MDQ6VXNlcjk3ODg3MTU=",
"avatar_url": "https://avatars.githubusercontent.com/u/9788715?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/lbluque",
"html_url": "https://github.com/lbluque",
"followers_url": "https://api.github.com/users/lbluque/... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2725/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2725/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2726 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2726/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2726/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2726/events | https://github.com/materialsproject/pymatgen/pull/2726 | 1,439,185,161 | PR_kwDOACgets5CXq0c | 2,726 | Release v2022.11.7 | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"If you install sphinx, it shouldn't be giving errors. ",
"\n[](https://coveralls.io/builds/53991186)\n\nCoverage remained the same at 0.0% when pulling **af5fd94bed5af12a87c69601d09a5035a3fb6159 on release** into **ffbebceafc3482e1a63008974a6da64e522e... | 2022-11-08T00:04:18 | 2022-11-08T15:40:41 | 2022-11-08T04:23:34Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | As requested by @utf in #2720, here's a new release to unblock downstream repos like atomate, atomate2, amset.
@shyuep `invoke release` is giving me a bunch of sphinx errors. Can we release without updating docs since last doc update is just 6 days old? | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2726/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2726/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2726",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2726",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2726.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2726.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2727 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2727/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2727/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2727/events | https://github.com/materialsproject/pymatgen/pull/2727 | 1,440,795,755 | PR_kwDOACgets5CdKV3 | 2,727 | Do not introduce zero magmoms in SpacegroupAnalyzer | {
"login": "lbluque",
"id": 9788715,
"node_id": "MDQ6VXNlcjk3ODg3MTU=",
"avatar_url": "https://avatars.githubusercontent.com/u/9788715?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/lbluque",
"html_url": "https://github.com/lbluque",
"followers_url": "https://api.github.com/users/lbluque/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54033086)\n\nCoverage remained the same at 0.0% when pulling **803d750cab12206bedddd9b0103e44782612a241 on lbluque:master** into **d17a0f4e42203a460fecae78a5009928cc5e3330 on materialsproject:master**.\n",
"This is gre... | 2022-11-08T19:39:33 | 2022-11-08T22:15:48 | 2022-11-08T22:14:36Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Do not introduce zero `magmoms` in `SpacegroupAnalyzer` following changes in spglib >= 2. See #2725
## TODO
- With this change, the exception tested in the unit test added in #2724 is not raised.
## Checklist
Work-in-progress pull requests are encouraged, but please put [WIP]
in the pull re... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2727/reactions",
"total_count": 2,
"+1": 2,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2727/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2727",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2727",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2727.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2727.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2728 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2728/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2728/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2728/events | https://github.com/materialsproject/pymatgen/pull/2728 | 1,440,801,834 | PR_kwDOACgets5CdLpk | 2,728 | Fix release CI workflow | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"@shyuep Maybe we use this hack in `setup.py` for now so we no longer rely on some other `pip` command installing `numpy` first before `pip install .`?\r\n\r\n```py\r\nimport subprocess\r\n\r\ntry:\r\n import numpy\r\nexcept ImportError:\r\n subprocess.run(['pip', 'install', 'numpy'])\r\n import numpy\r\n`... | 2022-11-08T19:43:58 | 2022-11-08T22:01:47 | 2022-11-08T22:00:48Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | I'm a bit confused after https://github.com/materialsproject/pymatgen/pull/2726#issuecomment-1307409880. As I understand the docs, `pyproject.toml`'s [`[build-system].requires`](https://setuptools.pypa.io/en/latest/userguide/dependency_management.html#build-system-requirement) is supposed to already handle installing `... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2728/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2728/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2728",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2728",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2728.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2728.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2729 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2729/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2729/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2729/events | https://github.com/materialsproject/pymatgen/pull/2729 | 1,441,045,240 | PR_kwDOACgets5Cd_1M | 2,729 | Fix failing piezo tests | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54035904)\n\nCoverage remained the same at 0.0% when pulling **511364e28f2dfdca90b6731d650a16a353fa8236 on fix-failing-piezo-tests** into **6b520e307fea25d890261b3916ecfc6fe802ae94 on master**.\n"
] | 2022-11-08T23:10:05 | 2022-11-09T00:02:51 | 2022-11-09T00:01:46Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | The change in #2727 has resulted in smaller arrays returned by `BornEffectiveCharge.get_BEC_operations` and `ForceConstantMatrix.get_FCM_operations`. I think this may be related to the duplication of symmetry ops mentioned in #2725.
This PR updates the test files to match the new output.
- `test_files/piezo_sensiti... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2729/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2729/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2729",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2729",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2729.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2729.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2730 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2730/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2730/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2730/events | https://github.com/materialsproject/pymatgen/issues/2730 | 1,441,408,142 | I_kwDOACgets5V6iSO | 2,730 | Split energy corrections into structure/composition-dependent terms in `entry.energy_adjustments` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [
{
"id": 3576072,
"node_id": "MDU6TGFiZWwzNTc2MDcy",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/feature%20request",
"name": "feature request",
"color": "f3fcae",
"default": false,
"description": "Request for a new feature"
},
{
"id": 4705117170,
"nod... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Hi @janosh , you have definitely found an interesting edge case here. We do not actually have any _structure_ dependent corrections. Rather, some corrections depend on _oxidation state_, and if there is no oxidation state information available, pymatgen tries to guess based on the composition (see [code block](htt... | 2022-11-09T05:30:39 | 2022-11-09T22:59:26 | 2022-11-09T22:59:26Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | I noticed both the old and 2020 MP energy correction schemes are structure-dependent. Here's an example `ComputedStructureEntry` that when converted to ComputedEntry each copy corrected with both old and new correction scheme gives 4 different energies.
[cse.json.zip](https://github.com/materialsproject/pymatgen/fil... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2730/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2730/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2731 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2731/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2731/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2731/events | https://github.com/materialsproject/pymatgen/pull/2731 | 1,442,835,376 | PR_kwDOACgets5CkFDn | 2,731 | Document rare structure dependence of MaterialsProjectCompatibility corrections | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Thanks @janosh ! There appear to be a bunch of linting changes in here in other parts of pymatgen. Not sure if that was intentional or not; no objections, just calling your attention to it.",
"\n[](https://coveralls.io/builds/54078707)\n\nCoverage rem... | 2022-11-09T22:20:17 | 2022-11-09T23:00:36 | 2022-11-09T22:59:24Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Closes #2730.
Relevant commit in this PR is d1f6f9277dab6cabf6340eab5d5cb653fe43abe6. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2731/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2731/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2731",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2731",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2731.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2731.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2732 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2732/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2732/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2732/events | https://github.com/materialsproject/pymatgen/issues/2732 | 1,443,540,928 | I_kwDOACgets5WCq_A | 2,732 | Loose endpoints in NEB string_relax() | {
"login": "fucaline",
"id": 117901967,
"node_id": "U_kgDOBwcKjw",
"avatar_url": "https://avatars.githubusercontent.com/u/117901967?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/fucaline",
"html_url": "https://github.com/fucaline",
"followers_url": "https://api.github.com/users/fucaline/... | [
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/bug",
"name": "bug",
"color": "9222c1",
"default": true,
"description": ""
},
{
"id": 2414169365,
"node_id": "MDU6TGFiZWwyNDE0MTY5MzY1",
"url": "... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"@fucaline Good catch! Thanks for reporting.",
"Do you have a minimal example that failed before and works with your fix so we can add a test for this?",
"I don't have a clean minimal example unfortunately. Only my project data, that I can provide but it's not a very clean and comprehensive example. ",
"I see... | 2022-11-10T09:23:30 | 2022-11-18T18:02:40 | 2022-11-18T18:02:40Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | I found a bug in the method `string_relax()`, in `class NEBPathfinder`:
The endpoints are not kept fixed as expected due to numpy array operation the line 234: ` s0 = s` wich does not effectively save the state of `s`. https://github.com/materialsproject/pymatgen/blob/6b520e307fea25d890261b3916ecfc6fe802ae94/pymatgen/... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2732/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2732/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2733 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2733/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2733/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2733/events | https://github.com/materialsproject/pymatgen/pull/2733 | 1,444,561,188 | PR_kwDOACgets5Cp-0f | 2,733 | Markdown readme | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"This change allows us to have a single source of truth for GH and PyPI pages since `setup.py` currently contains basically a diverged copy of the rST readme as markdown.",
"\n[](https://coveralls.io/builds/54117084)\n\nCoverage increased (+32.9%) to 3... | 2022-11-10T21:04:47 | 2022-11-12T15:40:18 | 2022-11-12T15:36:28Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Convert the readme from rST to markdown:
```sh
pandoc --from rst --to gfm README.rst --output README.md
```
Any objections @shyuep? markdown is more readable, much more widely used and understood than rST so should allow more people to contribute updates/corrections. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2733/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2733/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2733",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2733",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2733.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2733.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2734 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2734/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2734/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2734/events | https://github.com/materialsproject/pymatgen/pull/2734 | 1,447,003,916 | PR_kwDOACgets5CyHR1 | 2,734 | Fix extremum_icohpvalue() for ICOBILIST.lobster files | {
"login": "naik-aakash",
"id": 91958822,
"node_id": "U_kgDOBXsuJg",
"avatar_url": "https://avatars.githubusercontent.com/u/91958822?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/naik-aakash",
"html_url": "https://github.com/naik-aakash",
"followers_url": "https://api.github.com/users/na... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54164378)\n\nCoverage remained the same at 0.0% when pulling **823c80d0fb6de92aa09d8d1445da00a349557bbd on naik-aakash:fix_icobi_extremum** into **607e48d882a2428d9ee8df019cdc7bd89b285ae4 on materialsproject:master**.\n"... | 2022-11-13T17:04:02 | 2022-11-21T11:39:55 | 2022-11-13T17:32:40Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | The value returned by the `extremum_icohpvalue()` method from `Icohplist.icohpcollection` instance was wrong for `ICOBILIST.lobster` file.
- Fixed the above stated issue
- Updated the tests to ensure these values are returned correctly | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2734/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2734/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2734",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2734",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2734.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2734.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2735 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2735/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2735/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2735/events | https://github.com/materialsproject/pymatgen/pull/2735 | 1,450,554,401 | PR_kwDOACgets5C-CTp | 2,735 | use `build` to build packages | {
"login": "njzjz",
"id": 9496702,
"node_id": "MDQ6VXNlcjk0OTY3MDI=",
"avatar_url": "https://avatars.githubusercontent.com/u/9496702?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/njzjz",
"html_url": "https://github.com/njzjz",
"followers_url": "https://api.github.com/users/njzjz/follower... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Thanks.",
"Ah, good to know! I was wondering why `pyproject.toml` seemed to be ignored in #2728."
] | 2022-11-15T23:45:28 | 2022-11-16T20:00:03 | 2022-11-16T02:43:21Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Use [`build`](https://github.com/pypa/build) to release wheels.
I notice the current workflow to use `python setup.py sdist bdist_wheel` to build wheels, which will not follow `build-system` in `pyproject.toml`. I recommend the official PEP-517 build frontend, [`build`](https://github.com/pypa/build). ... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2735/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2735/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2735",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2735",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2735.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2735.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2736 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2736/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2736/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2736/events | https://github.com/materialsproject/pymatgen/pull/2736 | 1,452,355,492 | PR_kwDOACgets5DEGUB | 2,736 | Sunset module `pymatgen/util/serialization.py` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54298649)\n\nCoverage remained the same at 0.0% when pulling **81ce6414fec1d994e3eb93949a7bb7991a417f1e on sunset-util-serialization** into **f039377fe59e8cf71502e31d9f444951fe989d44 on master**.\n",
"Fine with me."
] | 2022-11-16T22:18:05 | 2022-11-16T22:53:24 | 2022-11-16T22:52:12Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Going by the module doc string
> Most features of this module have been moved to `monty`.
and the few call sites of this module, I think we can sunset `pymatgen/util/serialization.py`. Strictly speaking a breaking change but seems unlikely anyone would use this module externally. It's only used for pickling by `c... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2736/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2736/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2736",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2736",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2736.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2736.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2737 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2737/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2737/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2737/events | https://github.com/materialsproject/pymatgen/pull/2737 | 1,452,880,564 | PR_kwDOACgets5DFyw1 | 2,737 | Fix lobsterout.get_doc() typo | {
"login": "naik-aakash",
"id": 91958822,
"node_id": "U_kgDOBXsuJg",
"avatar_url": "https://avatars.githubusercontent.com/u/91958822?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/naik-aakash",
"html_url": "https://github.com/naik-aakash",
"followers_url": "https://api.github.com/users/na... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54310290)\n\nCoverage remained the same at 0.0% when pulling **f2ab90511595ea35a7d258b5c9b2289173bd55cd on naik-aakash:fix_lobsterout_typo** into **dcf9e83dbd6ee80a99bd54b1a86da88898ba5cd3 on materialsproject:master**.\n... | 2022-11-17T07:54:20 | 2022-11-21T11:39:49 | 2022-11-17T16:20:51Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
There was typo in document generated. Thus fixed those
| {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2737/reactions",
"total_count": 1,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 1,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2737/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2737",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2737",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2737.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2737.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2738 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2738/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2738/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2738/events | https://github.com/materialsproject/pymatgen/pull/2738 | 1,453,832,917 | PR_kwDOACgets5DI_op | 2,738 | {ADMIN,CONTRIBUTING,LICENSE}.{rst->md} | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54343508)\n\nCoverage increased (+31.09%) to 31.089% when pulling **c12881becae1815de81f6ddaf545db965332c828 on admin-contrib-to-md** into **9e095faaf6e7f20add6d97b8130f0605944b6d45 on master**.\n",
"@shyuep Looks like... | 2022-11-17T19:02:02 | 2022-11-18T00:25:25 | 2022-11-18T00:02:33Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Follow up to #2733. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2738/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2738/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2738",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2738",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2738.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2738.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2739 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2739/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2739/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2739/events | https://github.com/materialsproject/pymatgen/pull/2739 | 1,454,204,917 | PR_kwDOACgets5DKRUV | 2,739 | rm `MANIFEST.in` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"<details>\r\n<summary>new SOURCES.txt (482 lines)</summary>\r\n\r\n```txt\r\nLICENSE\r\nREADME.md\r\npyproject.toml\r\nsetup.cfg\r\nsetup.py\r\ncmd_line/bader/Linux_64bit/bader\r\ncmd_line/boltztrap/Darwin_64bit/BoltzTraP\r\ncmd_line/boltztrap/Darwin_64bit/x_trans\r\ncmd_line/boltztrap/Linux_64bit/x_trans\r\ncmd_l... | 2022-11-18T00:10:08 | 2022-11-18T00:34:57 | 2022-11-18T00:33:42Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Following discussion in https://github.com/materialsproject/pymatgen/pull/2738#issuecomment-1319346557, this PR removes the `MANIFEST.in` file since it pulled a lot of unnecessary files like `.mypy_cache` and `docs/*`, `docs_rst/*`, `dev_scripts/` into the source distribution. It's job is taken over by `setup.py` with ... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2739/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2739/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2739",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2739",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2739.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2739.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2740 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2740/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2740/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2740/events | https://github.com/materialsproject/pymatgen/pull/2740 | 1,454,219,574 | PR_kwDOACgets5DKUmj | 2,740 | Fix loose endpoints in `NEBPathfinder.string_relax()` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54370786)\n\nCoverage decreased (-36.3%) to 0.0% when pulling **f7df26aefcdc736e48c810541b93c0c787daf457 on fix-gh-2732** into **58685c4218df91c7ccb228ce743584a5ea3067c0 on master**.\n"
] | 2022-11-18T00:25:20 | 2022-11-18T18:39:45 | 2022-11-18T18:02:39Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Closes #2732. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2740/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2740/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2740",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2740",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2740.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2740.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2741 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2741/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2741/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2741/events | https://github.com/materialsproject/pymatgen/pull/2741 | 1,455,432,410 | PR_kwDOACgets5DOdvy | 2,741 | Resurrect `requirements{,optional}.txt` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54367661)\n\nCoverage remained the same at 0.0% when pulling **43e0e319bb9d0cc290e70e4cb7dc237ccab2403f on resurrect-req-txt** into **77f336161cb133b0eae8ec63dd38ecff3ff583db on master**.\n"
] | 2022-11-18T16:32:40 | 2022-11-18T16:52:53 | 2022-11-18T16:51:47Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | @shyuep Same contents they were deleted with in 8b5440b5. | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2741/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2741/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2741",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2741",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2741.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2741.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2742 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2742/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2742/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2742/events | https://github.com/materialsproject/pymatgen/pull/2742 | 1,455,538,615 | PR_kwDOACgets5DO0wd | 2,742 | Enable `dependabot` for `pip` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54370275)\n\nCoverage remained the same at 0.0% when pulling **b950dc16388d2d07c1ae602195c3b9cbfe586af3 on pip-dependabot** into **c3f589d9d3b329baafdf6a271c4b4e441d6c1e23 on master**.\n"
] | 2022-11-18T17:44:08 | 2022-11-18T18:24:41 | 2022-11-18T17:55:06Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Auto-updates `requirements{,-optional}.txt` monthly.
@shyuep Decided against using the `req.txt` files in `test.yml` workflow. We're installing purely from `setup.py` there.
https://github.com/materialsproject/pymatgen/blob/b950dc16388d2d07c1ae602195c3b9cbfe586af3/.github/workflows/test.yml#L56
By installing u... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2742/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2742/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2742",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2742",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2742.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2742.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2743 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2743/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2743/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2743/events | https://github.com/materialsproject/pymatgen/pull/2743 | 1,455,554,629 | PR_kwDOACgets5DO4DO | 2,743 | Bump galore from 0.6.1 to 0.7.0 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54370347)\n\nCoverage remained the same at 0.0% when pulling **ad75bcb69dfa97c8274d709e596ed7fee81abf35 on dependabot/pip/galore-0.7.0** into **eb9baff90407a3be02d33ebbd8d2fb3c88f73ea5 on master**.\n"
] | 2022-11-18T17:55:38 | 2022-11-18T19:03:30 | 2022-11-18T19:03:28Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [galore](https://github.com/SMTG-UCL/galore) from 0.6.1 to 0.7.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/SMTG-UCL/galore/releases">galore's releases</a>.</em></p>
<blockquote>
<h2>Bug fixes and depency updates</h2>
<p>This release doesn't add any features, but f... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2743/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2743/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2743",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2743",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2743.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2743.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2744 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2744/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2744/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2744/events | https://github.com/materialsproject/pymatgen/pull/2744 | 1,455,554,770 | PR_kwDOACgets5DO4FP | 2,744 | Bump mypy from 0.982 to 0.991 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54370367)\n\nCoverage remained the same at 0.0% when pulling **4cab2280d05e26987329a74d637f0897fd4236c9 on dependabot/pip/mypy-0.991** into **eb9baff90407a3be02d33ebbd8d2fb3c88f73ea5 on master**.\n"
] | 2022-11-18T17:55:42 | 2022-11-18T20:48:11 | 2022-11-18T20:48:10Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [mypy](https://github.com/python/mypy) from 0.982 to 0.991.
<details>
<summary>Commits</summary>
<ul>
<li><a href="https://github.com/python/mypy/commit/b7788fcc4d140bbeb56531ab054bcdd53e298d30"><code>b7788fc</code></a> Update version to remove "+dev" for releasing 0.991</li>
<li><a href="https://github... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2744/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2744/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2744",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2744",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2744.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2744.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2745 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2745/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2745/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2745/events | https://github.com/materialsproject/pymatgen/pull/2745 | 1,455,554,916 | PR_kwDOACgets5DO4HU | 2,745 | Bump f90nml from 1.1.2 to 1.4.3 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54372692)\n\nCoverage remained the same at 0.0% when pulling **8003325fc28bbb968614bb0384de8f7404f96afc on dependabot/pip/f90nml-1.4.3** into **5121b9bc304e7b835de8d08651ad0de463c63e5f on master**.\n"
] | 2022-11-18T17:55:46 | 2022-11-18T19:54:22 | 2022-11-18T19:05:29Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | [//]: # (dependabot-start)
⚠️ **Dependabot is rebasing this PR** ⚠️
Rebasing might not happen immediately, so don't worry if this takes some time.
Note: if you make any changes to this PR yourself, they will take precedence over the rebase.
---
[//]: # (dependabot-end)
Bumps [f90nml](https://github.com/marshallw... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2745/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2745/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2745",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2745",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2745.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2745.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2746 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2746/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2746/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2746/events | https://github.com/materialsproject/pymatgen/pull/2746 | 1,455,555,015 | PR_kwDOACgets5DO4Iu | 2,746 | Bump seekpath from 1.9.4 to 2.0.1 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54370295)\n\nCoverage remained the same at 0.0% when pulling **baeac4d068d8ffdeea094f04396e065e0cbaf638 on dependabot/pip/seekpath-2.0.1** into **eb9baff90407a3be02d33ebbd8d2fb3c88f73ea5 on master**.\n"
] | 2022-11-18T17:55:49 | 2022-11-18T19:04:39 | 2022-11-18T19:04:35Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [seekpath](https://github.com/giovannipizzi/seekpath) from 1.9.4 to 2.0.1.
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a href="https://github.com/giovannipizzi/seekpath/blob/develop/CHANGELOG.md">seekpath's changelog</a>.</em></p>
<blockquote>
<h1>v2.0.0</h1>
<ul>
<li>Dropped python 2 support</li>... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2746/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2746/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2746",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2746",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2746.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2746.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2747 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2747/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2747/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2747/events | https://github.com/materialsproject/pymatgen/pull/2747 | 1,455,555,184 | PR_kwDOACgets5DO4LD | 2,747 | Bump jarvis-tools from 2020.7.14 to 2022.9.16 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54372577)\n\nCoverage remained the same at 0.0% when pulling **9c9ba01c89dbfb8d938d8efc83a0eeb1f3a69f9b on dependabot/pip/jarvis-tools-2022.9.16** into **5768dbe8658e1102aa500abc0ec23e61ad97eeea on master**.\n"
] | 2022-11-18T17:55:54 | 2022-11-18T19:47:33 | 2022-11-18T19:05:10Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [jarvis-tools](https://github.com/usnistgov/jarvis) from 2020.7.14 to 2022.9.16.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/usnistgov/jarvis/releases">jarvis-tools's releases</a>.</em></p>
<blockquote>
<h2>v2022.09.16</h2>
<ul>
<li>Qiskit dependence upgraded.</li>
<... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2747/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2747/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2747",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2747",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2747.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2747.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2752 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2752/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2752/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2752/events | https://github.com/materialsproject/pymatgen/issues/2752 | 1,458,481,252 | I_kwDOACgets5W7qhk | 2,752 | PeriodicNeighbor: AttributeError: species_string | {
"login": "pbenner",
"id": 2716375,
"node_id": "MDQ6VXNlcjI3MTYzNzU=",
"avatar_url": "https://avatars.githubusercontent.com/u/2716375?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pbenner",
"html_url": "https://github.com/pbenner",
"followers_url": "https://api.github.com/users/pbenner/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"`PeriodicNeighbor` is meant to be a container `Site`-like object for temporary analysis. This is why it forgoes all the conversions/checks that are in `PeriodicSite` (which can be slow and expensive when you are searching across many neighbors). Serialization to a dict was not planned as a use case.",
"Maybe it ... | 2022-11-21T19:43:33 | 2022-11-22T16:02:18 | 2022-11-22T16:02:18Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | It seems that deserialization of PeriodicNeighbor is not properly converting all types:
```python
from pymatgen.core import Site, PeriodicSite
from pymatgen.core.structure import PeriodicNeighbor
from pymatgen.core.lattice import Lattice
from pymatgen.core.periodic_table import get_el_sp
from pymatgen.core.compos... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2752/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2752/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2753 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2753/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2753/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2753/events | https://github.com/materialsproject/pymatgen/issues/2753 | 1,458,666,282 | I_kwDOACgets5W8Xsq | 2,753 | Repro template | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [
{
"id": 4646275120,
"node_id": "LA_kwDOACgets8AAAABFPCIMA",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/discussion",
"name": "discussion",
"color": "AA9790",
"default": false,
"description": ""
},
{
"id": 4826367266,
"node_id": "LA_kwDOACgets8AAAABH6... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [] | 2022-11-21T22:18:04 | 2024-01-08T08:55:25 | 2024-01-08T08:55:24Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Many big projects offer repro templates that spin up an environment with everything needed make a minimal reproducible example simply by clicking a link.
Having something like this for `pymatgen` would make it much easier for users (esp. newcomers) to point out problems and reduce workload on maintainers if they get... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2753/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2753/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2754 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2754/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2754/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2754/events | https://github.com/materialsproject/pymatgen/issues/2754 | 1,461,413,949 | I_kwDOACgets5XG2g9 | 2,754 | Moving the namespace pymatgen.io.lammps into external add-on package | {
"login": "gbrunin",
"id": 32393981,
"node_id": "MDQ6VXNlcjMyMzkzOTgx",
"avatar_url": "https://avatars.githubusercontent.com/u/32393981?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/gbrunin",
"html_url": "https://github.com/gbrunin",
"followers_url": "https://api.github.com/users/gbruni... | [] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"I am not in favor of moving a package that is already in pymatgen to an external add on, especially a package that is actively used by a number of people. I developed the add-on option to deal with less commonly used modules, not to remove critical functionality. LAMMPS is used on a daily basis, no least by my gro... | 2022-11-23T09:53:13 | 2022-11-28T06:02:57 | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | We are currently working on adding functionalities to the Lammps interface of pymatgen (see #2692, that will be closed soon). After discussion with @JaGeo, @davidwaroquiers, @ml-evs, and @gmrigna, we believe it would be better to have a separate add-on [pymatgen-io-lammps](https://github.com/Matgenix/pymatgen-io-lammps... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2754/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2754/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2755 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2755/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2755/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2755/events | https://github.com/materialsproject/pymatgen/issues/2755 | 1,466,239,879 | I_kwDOACgets5XZQuH | 2,755 | CVE-2022-42964 ReDOS vulnerability in GaussianInput | {
"login": "drew-parsons",
"id": 26508288,
"node_id": "MDQ6VXNlcjI2NTA4Mjg4",
"avatar_url": "https://avatars.githubusercontent.com/u/26508288?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/drew-parsons",
"html_url": "https://github.com/drew-parsons",
"followers_url": "https://api.github.c... | [] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Looks like this stems from `^(\\w+)*` in https://github.com/materialsproject/pymatgen/blob/7a51c9b3e993ba5b6cc57bbdf5c293feb045611e/pymatgen/io/gaussian.py#L93\r\n\r\nwhich you can explode with `\"0\" * 100 + \"!\"`.\r\n\r\nI'm not a Gaussian user, but is this part of the regex necessary? Can the input be satisfie... | 2022-11-28T11:15:24 | 2024-07-17T17:32:22 | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
A CVE-2022-42964 ReDOS vulnerability in GaussianInput has been reported in the GaussianInput.from_string method.
An exponential ReDoS (Regular Expression Denial of Service) can be triggered in the pymatgen PyPI package, when an attacker is able to supply arbitrary input to the GaussianInput.fro... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2755/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2755/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2756 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2756/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2756/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2756/events | https://github.com/materialsproject/pymatgen/issues/2756 | 1,467,627,106 | I_kwDOACgets5XejZi | 2,756 | TypeError: 'NoneType' object is not subscriptable | {
"login": "pbenner",
"id": 2716375,
"node_id": "MDQ6VXNlcjI3MTYzNzU=",
"avatar_url": "https://avatars.githubusercontent.com/u/2716375?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pbenner",
"html_url": "https://github.com/pbenner",
"followers_url": "https://api.github.com/users/pbenner/... | [
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/bug",
"name": "bug",
"color": "9222c1",
"default": true,
"description": ""
},
{
"id": 5525608888,
"node_id": "LA_kwDOACgets8AAAABSVoZuA",
"url": ... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Hi @pbenner , I probably won't have time to fix it soon. If you would like to submit a PR, I assume this is also welcome from the maintainers.",
"Thanks for reporting @pbenner!"
] | 2022-11-29T08:07:38 | 2023-05-20T15:25:00 | 2023-05-20T15:25:00Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | https://github.com/materialsproject/pymatgen/blob/7a51c9b3e993ba5b6cc57bbdf5c293feb045611e/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py#L1630
The following code exits with a fairly cryptic error message:
```python
from pymatgen.analysis.bond_valence import BVAnalyzer
from pymatgen... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2756/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2756/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2757 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2757/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2757/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2757/events | https://github.com/materialsproject/pymatgen/pull/2757 | 1,471,194,510 | PR_kwDOACgets5EDauk | 2,757 | Bump phonopy from 2.4.2 to 2.16.3 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54744329)\n\nCoverage increased (+27.9%) to 27.913% when pulling **1c7b202b645270ed80b718d4dee918a7452f2273 on dependabot/pip/phonopy-2.16.3** into **7a51c9b3e993ba5b6cc57bbdf5c293feb045611e on master**.\n"
] | 2022-12-01T12:03:22 | 2022-12-02T16:48:08 | 2022-12-02T16:48:07Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [phonopy](https://phonopy.github.io/phonopy/) from 2.4.2 to 2.16.3.
[](https://docs.github.com/en/github/managing-security-vu... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2757/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2757/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2757",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2757",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2757.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2757.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2758 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2758/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2758/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2758/events | https://github.com/materialsproject/pymatgen/pull/2758 | 1,471,194,772 | PR_kwDOACgets5EDayc | 2,758 | Bump sympy from 1.10.1 to 1.11.1 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54744294)\n\nCoverage remained the same at 0.0% when pulling **f413ef5095b7095f595ae4d1cf6f7ae4c730520d on dependabot/pip/sympy-1.11.1** into **7a51c9b3e993ba5b6cc57bbdf5c293feb045611e on master**.\n"
] | 2022-12-01T12:03:29 | 2022-12-02T16:47:53 | 2022-12-02T16:47:52Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [sympy](https://github.com/sympy/sympy) from 1.10.1 to 1.11.1.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/sympy/sympy/releases">sympy's releases</a>.</em></p>
<blockquote>
<h2>SymPy 1.11.1</h2>
<p>See <a href="https://github.com/sympy/sympy/wiki/release-notes-for-1.... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2758/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2758/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2758",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2758",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2758.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2758.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2759 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2759/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2759/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2759/events | https://github.com/materialsproject/pymatgen/pull/2759 | 1,471,195,010 | PR_kwDOACgets5EDa18 | 2,759 | Bump plotly from 5.9.0 to 5.11.0 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54795460)\n\nCoverage remained the same at 0.0% when pulling **017c8b345849749ed09ef848626aae0cfe1bb80c on dependabot/pip/plotly-5.11.0** into **2051a5659f6477be09786bbf7134385c4a492cf7 on master**.\n"
] | 2022-12-01T12:03:35 | 2022-12-02T17:18:13 | 2022-12-02T16:46:57Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [plotly](https://github.com/plotly/plotly.py) from 5.9.0 to 5.11.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/plotly/plotly.py/releases">plotly's releases</a>.</em></p>
<blockquote>
<h2>v5.11.0</h2>
<h3>Updated</h3>
<ul>
<li>Updated Plotly.js to from version 2.14.0... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2759/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2759/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2759",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2759",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2759.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2759.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2760 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2760/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2760/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2760/events | https://github.com/materialsproject/pymatgen/pull/2760 | 1,471,195,357 | PR_kwDOACgets5EDa7E | 2,760 | Bump networkx from 2.7.1 to 2.8.8 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54745229)\n\nCoverage remained the same at 0.0% when pulling **85292a75cfb7e2c941426373d339252be78883f9 on dependabot/pip/networkx-2.8.8** into **7a51c9b3e993ba5b6cc57bbdf5c293feb045611e on master**.\n"
] | 2022-12-01T12:03:43 | 2022-12-02T16:47:43 | 2022-12-02T16:47:37Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [networkx](https://github.com/networkx/networkx) from 2.7.1 to 2.8.8.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/networkx/networkx/releases">networkx's releases</a>.</em></p>
<blockquote>
<h2>NetworkX 2.8.8</h2>
<p><strong>Full Changelog</strong>: <a href="https://g... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2760/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2760/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2760",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2760",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2760.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2760.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2761 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2761/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2761/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2761/events | https://github.com/materialsproject/pymatgen/pull/2761 | 1,471,195,632 | PR_kwDOACgets5EDa-8 | 2,761 | Bump beautifulsoup4 from 4.10.0 to 4.11.1 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54744807)\n\nCoverage remained the same at 0.0% when pulling **2f08c88058c5ff4d0a47c3279cb7833da03e5e59 on dependabot/pip/beautifulsoup4-4.11.1** into **7a51c9b3e993ba5b6cc57bbdf5c293feb045611e on master**.\n"
] | 2022-12-01T12:03:50 | 2022-12-02T16:46:30 | 2022-12-02T16:46:29Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [beautifulsoup4](https://www.crummy.com/software/BeautifulSoup/bs4/) from 4.10.0 to 4.11.1.
[](https://docs.github.co... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2761/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2761/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2761",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2761",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2761.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2761.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2762 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2762/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2762/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2762/events | https://github.com/materialsproject/pymatgen/pull/2762 | 1,471,199,203 | PR_kwDOACgets5EDbyu | 2,762 | Update to the hashing systems for PotcarSingle that fixes some small bugs and allows for verification with the sha256 hash written in new POTCARs | {
"login": "MichaelWolloch",
"id": 66372013,
"node_id": "MDQ6VXNlcjY2MzcyMDEz",
"avatar_url": "https://avatars.githubusercontent.com/u/66372013?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/MichaelWolloch",
"html_url": "https://github.com/MichaelWolloch",
"followers_url": "https://api.gi... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55189565)\n\nCoverage remained the same at 0.0% when pulling **0884c63cd368600da416fbed2eaa7da91730bac0 on MichaelWolloch:master** into **7a51c9b3e993ba5b6cc57bbdf5c293feb045611e on materialsproject:master**.\n",
"Plea... | 2022-12-01T12:05:37 | 2022-12-19T18:59:16 | 2022-12-15T18:50:56Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | This pull request has been updated quite a bit from the initial small bugfix. It now allows to use the SHA256 hash that is found in the latest POTCAR sets to be used to verify the POTCAR.
## Summary
- Fix 1: Booleans in `self.PSCTR.values()` are now detected correctly and converted to strings as intended.
- Fix ... | {
"login": "mkhorton",
"id": 2976580,
"node_id": "MDQ6VXNlcjI5NzY1ODA=",
"avatar_url": "https://avatars.githubusercontent.com/u/2976580?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mkhorton",
"html_url": "https://github.com/mkhorton",
"followers_url": "https://api.github.com/users/mkhor... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2762/reactions",
"total_count": 3,
"+1": 2,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 1
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2762/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2762",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2762",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2762.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2762.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2764 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2764/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2764/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2764/events | https://github.com/materialsproject/pymatgen/pull/2764 | 1,473,075,317 | PR_kwDOACgets5EJ0F9 | 2,764 | Added missing keyword from LOBSTER 4.1 to lobsterin generation class | {
"login": "naik-aakash",
"id": 91958822,
"node_id": "U_kgDOBXsuJg",
"avatar_url": "https://avatars.githubusercontent.com/u/91958822?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/naik-aakash",
"html_url": "https://github.com/naik-aakash",
"followers_url": "https://api.github.com/users/na... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54793251)\n\nCoverage remained the same at 0.0% when pulling **f8190ef1821eca798d3d12d35c8388fb562790b7 on naik-aakash:lobster_lsodos** into **7a51c9b3e993ba5b6cc57bbdf5c293feb045611e on materialsproject:master**.\n",
... | 2022-12-02T15:49:15 | 2024-01-10T12:23:18 | 2022-12-02T16:46:13Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Added new parameter tag for writing orthonormalized DOSCAR
## LSODOS keyword was missing in lobsterin generation class
- Added this keyword
| {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2764/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2764/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2764",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2764",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2764.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2764.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2765 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2765/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2765/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2765/events | https://github.com/materialsproject/pymatgen/issues/2765 | 1,476,721,200 | I_kwDOACgets5YBPow | 2,765 | Cyclic dependencies between pymatgen and mp-api | {
"login": "jan-janssen",
"id": 3854739,
"node_id": "MDQ6VXNlcjM4NTQ3Mzk=",
"avatar_url": "https://avatars.githubusercontent.com/u/3854739?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/jan-janssen",
"html_url": "https://github.com/jan-janssen",
"followers_url": "https://api.github.com/us... | [
{
"id": 4704350623,
"node_id": "LA_kwDOACgets8AAAABGGaxnw",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/awaiting%20user",
"name": "awaiting user",
"color": "b60205",
"default": false,
"description": "Needs more information from OP."
},
{
"id": 5509832055... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"@munrojm i will let you handle this. ",
"@munrojm Since I haven't heard about nor encountered any recent problems with circular imports, I assume this is fixed?",
"@jan-janssen Feel free to chime in if there's anything new to report."
] | 2022-12-05T14:40:20 | 2023-05-19T22:45:01 | 2023-05-19T22:45:01Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Pymatgen requires mp-api and mp-api requires pymatgen:
- https://github.com/materialsproject/api/blob/main/setup.py
- https://github.com/materialsproject/pymatgen/blob/master/setup.py
This currently prevents the conda-forge robot to upgrade both packages to python 3.11 compatibility:
```
(4) Error: not solvab... | {
"login": "jan-janssen",
"id": 3854739,
"node_id": "MDQ6VXNlcjM4NTQ3Mzk=",
"avatar_url": "https://avatars.githubusercontent.com/u/3854739?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/jan-janssen",
"html_url": "https://github.com/jan-janssen",
"followers_url": "https://api.github.com/us... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2765/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2765/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2766 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2766/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2766/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2766/events | https://github.com/materialsproject/pymatgen/pull/2766 | 1,477,480,613 | PR_kwDOACgets5EZLD4 | 2,766 | [pre-commit.ci] pre-commit autoupdate | {
"login": "pre-commit-ci[bot]",
"id": 66853113,
"node_id": "MDM6Qm90NjY4NTMxMTM=",
"avatar_url": "https://avatars.githubusercontent.com/in/68672?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pre-commit-ci%5Bbot%5D",
"html_url": "https://github.com/apps/pre-commit-ci",
"followers_url": "... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54863624)\n\nCoverage remained the same at 0.0% when pulling **c271251a885dbaabaf5c426b1889fe2b87595684 on pre-commit-ci-update-config** into **d2f74b7c9c88e611d1188328610033a6f5029bb6 on master**.\n"
] | 2022-12-05T21:33:58 | 2022-12-05T22:28:32 | 2022-12-05T22:06:36Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <!--pre-commit.ci start-->
updates:
- [github.com/PyCQA/autoflake: v1.7.7 → v2.0.0](https://github.com/PyCQA/autoflake/compare/v1.7.7...v2.0.0)
- [github.com/asottile/pyupgrade: v3.2.0 → v3.3.0](https://github.com/asottile/pyupgrade/compare/v3.2.0...v3.3.0)
- [github.com/pre-commit/pre-commit-hooks: v4.3.0 → v4.4.0](ht... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2766/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2766/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2766",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2766",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2766.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2766.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2767 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2767/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2767/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2767/events | https://github.com/materialsproject/pymatgen/pull/2767 | 1,477,589,264 | PR_kwDOACgets5EZjw- | 2,767 | Fix CI | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54864226)\n\nCoverage remained the same at 0.0% when pulling **1520bb032dacbdf8bfa0d600e86f60705f8591e1 on fix-ci** into **caeeb3e36df814f1ba831cfbd7bd784c160e0a14 on master**.\n",
"Merging for now as it's unclear how ... | 2022-12-05T22:30:33 | 2022-12-05T23:02:55 | 2022-12-05T23:02:54Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Only a partial fix for
```py
TypeError: Object of type ndarray is not JSON serializable
in with open("tmp_dir/lse.json", "w") as f:
> json.dump(lse.as_dict(), f)
pymatgen/analysis/chemenv/coordination_environments/tests/test_read_write.py:81:
```
so far. Another error seems to have po... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2767/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2767/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2767",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2767",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2767.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2767.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2768 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2768/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2768/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2768/events | https://github.com/materialsproject/pymatgen/issues/2768 | 1,478,931,312 | I_kwDOACgets5YJrNw | 2,768 | Interactive convex hull plot not refreshing when dragged/rotated | {
"login": "deecadance",
"id": 25180487,
"node_id": "MDQ6VXNlcjI1MTgwNDg3",
"avatar_url": "https://avatars.githubusercontent.com/u/25180487?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/deecadance",
"html_url": "https://github.com/deecadance",
"followers_url": "https://api.github.com/use... | [
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/bug",
"name": "bug",
"color": "9222c1",
"default": true,
"description": ""
},
{
"id": 5322856717,
"node_id": "LA_kwDOACgets8AAAABPURZDQ",
"url": ... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Hi @deecadance, are you still having this issue? If so, what browser are you using? I wrote most of the Plotly phase diagram code and have never seen an issue like this before.",
"Hi! I just tried, and yes I am still having it. I am using Safari (15.4) on a M1 Macbook pro (OS 12.3.1)\r\n\r\nI hadn't thought of t... | 2022-12-06T12:01:16 | 2023-06-05T18:38:03 | 2023-06-05T18:37:20Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | I'm encountering an issue while using `pymatgen` to visualize convex hulls in a Jupyter notebook, particularly when using Plotly as a backend (`matplotlib` works fine). After an initial successful render of the convex hull, using any interactive tool (zoom, rotation, etc.) doesn't clear the previous image, and it fails... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2768/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2768/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2769 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2769/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2769/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2769/events | https://github.com/materialsproject/pymatgen/pull/2769 | 1,479,745,979 | PR_kwDOACgets5EhJgJ | 2,769 | Cython linting | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/54899940)\n\nCoverage decreased (-27.2%) to 0.0% when pulling **a080203f0c0a9fb3a7221c91f1ea76e12413fa27 on cython-lint** into **e612cc55363a8e3c34b7f3e6f942447bceeb56a9 on master**.\n"
] | 2022-12-06T17:46:42 | 2022-12-06T18:11:34 | 2022-12-06T17:59:15Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | 2892c3d672 add pre-commit hook cython-lint
411f14611a fix cython unused imports and variables
a080203f0c double-quote-cython-strings | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2769/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2769/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2769",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2769",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2769.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2769.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2770 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2770/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2770/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2770/events | https://github.com/materialsproject/pymatgen/issues/2770 | 1,484,146,771 | I_kwDOACgets5YdkhT | 2,770 | Critic2Caller generates incorrect input in script | {
"login": "pjf295",
"id": 69720428,
"node_id": "MDQ6VXNlcjY5NzIwNDI4",
"avatar_url": "https://avatars.githubusercontent.com/u/69720428?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pjf295",
"html_url": "https://github.com/pjf295",
"followers_url": "https://api.github.com/users/pjf295/fo... | [
{
"id": 3093102097,
"node_id": "MDU6TGFiZWwzMDkzMTAyMDk3",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/stale",
"name": "stale",
"color": "A99B62",
"default": false,
"description": "Abandoned or conflicting PRs and outdated issues"
}
] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"I realized I made a type above. The command currently generated takes the form:\r\n`load int.CHGCAR id chg_int zpsp C 4.0 N 5.0` where C and N are the total charges of the PAW pseudopotentials used in this example. This statement is flagged as an error by critic2. Perhaps what the authors intended was\r\n`load in... | 2022-12-08T09:27:45 | 2023-05-27T19:41:55 | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
The Critic2Caller.from_path method should read in the charge densities from a Vasp calculation (AECCAR0 and AECCAR2) to generate the a total electron density field. The script the runs the external critic2 program generates a syntax error and critic2 fails resulting in a failure. In particular, th... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2770/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2770/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2771 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2771/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2771/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2771/events | https://github.com/materialsproject/pymatgen/pull/2771 | 1,487,550,491 | PR_kwDOACgets5E8wrm | 2,771 | Add `setup.py` `project_urls` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55030995)\n\nCoverage remained the same at 0.0% when pulling **955dc7be13ee2002d84aedaa6152a1a0b4fdb16f on setup-py-project-urls** into **a6019e1d5332db2e8fa208858cc2c95ce093b12c on master**.\n"
] | 2022-12-09T22:17:51 | 2022-12-09T22:36:13 | 2022-12-09T22:18:34Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Will look like this in the [PyPI side bar](https://pypi.org/project/pymatgen):
<img src="https://user-images.githubusercontent.com/30958850/206804607-2ae993dd-153b-4a6a-8ceb-054de5e28a7f.png" height="300" alt="PyPI" />
| {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2771/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2771/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2771",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2771",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2771.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2771.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2772 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2772/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2772/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2772/events | https://github.com/materialsproject/pymatgen/pull/2772 | 1,494,023,414 | PR_kwDOACgets5FTu0h | 2,772 | Added methods to compute and compare DOS fingerprints | {
"login": "naik-aakash",
"id": 91958822,
"node_id": "U_kgDOBXsuJg",
"avatar_url": "https://avatars.githubusercontent.com/u/91958822?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/naik-aakash",
"html_url": "https://github.com/naik-aakash",
"followers_url": "https://api.github.com/users/na... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55439494)\n\nCoverage: 46.362% (-0.5%) from 46.884% when pulling **8309b1b21dc91b2a969c5da7f4b105c1bb139e23 on naik-aakash:dos_fingerprinting** into **b56698019098247ff54f50997a67c562b4375fc3 on materialsproject:master**... | 2022-12-13T11:18:33 | 2024-01-10T12:23:21 | 2022-12-24T01:01:11Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Compute and compare fingerprints of project and total density of states.
This functionality could be really useful to compare the DOS of materials from different softwares (eg:- LOBSTER and VASP ) or versions (Eg:- VASP v5 and VASP v6)
- Added method to compute fingerprints
- Added method to compare two D... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2772/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2772/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2772",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2772",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2772.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2772.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2773 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2773/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2773/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2773/events | https://github.com/materialsproject/pymatgen/pull/2773 | 1,494,305,592 | PR_kwDOACgets5FUs2z | 2,773 | Colorbar label for PDPlotter | {
"login": "ab5424",
"id": 57258530,
"node_id": "MDQ6VXNlcjU3MjU4NTMw",
"avatar_url": "https://avatars.githubusercontent.com/u/57258530?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/ab5424",
"html_url": "https://github.com/ab5424",
"followers_url": "https://api.github.com/users/ab5424/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55115288)\n\nCoverage remained the same at 0.0% when pulling **c0b08ec29fbc9b45c00c0dca0ad80130e4020b29 on ab5424:cbar** into **b9dea8f3a88fb92e5d39a772e33d44e632b62514 on materialsproject:master**.\n",
"Thanks Alexand... | 2022-12-13T14:05:30 | 2022-12-22T15:13:28 | 2022-12-21T18:38:39Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
- Fix cbar label position
- Update label (colours were only valid for the default colormap)
before and after:
 ![after](https://user-images.githubusercontent.com/57258530/207351317-8936d390... | {
"login": "mkhorton",
"id": 2976580,
"node_id": "MDQ6VXNlcjI5NzY1ODA=",
"avatar_url": "https://avatars.githubusercontent.com/u/2976580?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mkhorton",
"html_url": "https://github.com/mkhorton",
"followers_url": "https://api.github.com/users/mkhor... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2773/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2773/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2773",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2773",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2773.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2773.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2774 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2774/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2774/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2774/events | https://github.com/materialsproject/pymatgen/pull/2774 | 1,495,819,967 | PR_kwDOACgets5FZ780 | 2,774 | Fix typo in Poscar get_string | {
"login": "dgaines2",
"id": 38781226,
"node_id": "MDQ6VXNlcjM4NzgxMjI2",
"avatar_url": "https://avatars.githubusercontent.com/u/38781226?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dgaines2",
"html_url": "https://github.com/dgaines2",
"followers_url": "https://api.github.com/users/dga... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55141666)\n\nCoverage remained the same at 0.0% when pulling **93fe3372732ce757bdcbe8e12e832d4d0ccacffa on dgaines2:fix-poscar** into **0760f06d74577c4625119b723b5d219823615e11 on materialsproject:master**.\n"
] | 2022-12-14T06:25:57 | 2022-12-14T20:53:46 | 2022-12-14T20:52:59Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Fix typo in documentation of default significant digits for Poscar get_string method
| {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2774/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2774/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2774",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2774",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2774.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2774.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2775 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2775/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2775/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2775/events | https://github.com/materialsproject/pymatgen/pull/2775 | 1,498,788,198 | PR_kwDOACgets5FkJ4o | 2,775 | Fix lobster out doc | {
"login": "naik-aakash",
"id": 91958822,
"node_id": "U_kgDOBXsuJg",
"avatar_url": "https://avatars.githubusercontent.com/u/91958822?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/naik-aakash",
"html_url": "https://github.com/naik-aakash",
"followers_url": "https://api.github.com/users/na... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Hello @janosh , this PR is ready to be merged. Please review and let us know if anything needs to be changed.",
"\n[](https://coveralls.io/builds/55204262)\n\nCoverage decreased (-12.7%) to 25.73% when pulling **829f271330db41032d1ab6602445da6feabd104... | 2022-12-15T17:03:06 | 2024-01-10T12:23:19 | 2022-12-16T14:34:44Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Updated naming conventions of lobsterout task_doc and attributes to follow snake case
- Updated corresponding test cases | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2775/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2775/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2775",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2775",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2775.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2775.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2776 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2776/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2776/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2776/events | https://github.com/materialsproject/pymatgen/pull/2776 | 1,503,144,965 | PR_kwDOACgets5FyxVx | 2,776 | BUG FIX for merged pull request #2762 | {
"login": "MichaelWolloch",
"id": 66372013,
"node_id": "MDQ6VXNlcjY2MzcyMDEz",
"avatar_url": "https://avatars.githubusercontent.com/u/66372013?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/MichaelWolloch",
"html_url": "https://github.com/MichaelWolloch",
"followers_url": "https://api.gi... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55285203)\n\nCoverage decreased (-25.4%) to 19.412% when pulling **f4d4abc0b11988204950eb0b83bd56aab15ca794 on MichaelWolloch:master** into **3b5b90e4f13a4418f3b93a4a97c55b8640e7cf84 on materialsproject:master**.\n",
"... | 2022-12-19T15:24:57 | 2023-01-09T15:06:33 | 2022-12-19T19:48:49Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## There was a bug in PR #2762 when using sha256 hashes for multi-element POTCARs which completely breaks their use!
- Fix 1: Changed regex when reading a POTCAR from a file so that the newline symbol (`\n`) is included in the last line.
- Fix 2: Added CPYR parsing again to avoid some warnings
- Feature 1: Added a... | {
"login": "mkhorton",
"id": 2976580,
"node_id": "MDQ6VXNlcjI5NzY1ODA=",
"avatar_url": "https://avatars.githubusercontent.com/u/2976580?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mkhorton",
"html_url": "https://github.com/mkhorton",
"followers_url": "https://api.github.com/users/mkhor... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2776/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2776/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2776",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2776",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2776.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2776.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2777 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2777/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2777/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2777/events | https://github.com/materialsproject/pymatgen/issues/2777 | 1,503,302,711 | I_kwDOACgets5ZmpQ3 | 2,777 | Wrong equation in analysis/diffraction/tem.py get_interplanar_angle | {
"login": "EurusWei",
"id": 34314178,
"node_id": "MDQ6VXNlcjM0MzE0MTc4",
"avatar_url": "https://avatars.githubusercontent.com/u/34314178?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/EurusWei",
"html_url": "https://github.com/EurusWei",
"followers_url": "https://api.github.com/users/Eur... | [] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"@mkhorton Pls assign to Jason or Frank.",
"Tagging @welltemperedpaprika and @thefrankwan as original authors of this module.",
"@EurusWei, since you have suggested a fix, you are also welcome to submit a brief PR with your suggested change."
] | 2022-12-19T17:19:24 | 2022-12-20T23:13:14 | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
In the function get_interplnar_angle of module analysis/diffraction/tem.py, there are some typos that are circled in the attached screenshot and should be corrected as below.
**To Reproduce**
1. r1_norm = np.sqrt(
p1[0] ** 2 * a_star**2
+ p1[1] ** 2 * b_star**2
... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2777/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2777/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2778 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2778/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2778/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2778/events | https://github.com/materialsproject/pymatgen/issues/2778 | 1,503,303,091 | I_kwDOACgets5ZmpWz | 2,778 | Symmetry data space group encoding | {
"login": "jansopousek",
"id": 98157669,
"node_id": "U_kgDOBdnEZQ",
"avatar_url": "https://avatars.githubusercontent.com/u/98157669?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/jansopousek",
"html_url": "https://github.com/jansopousek",
"followers_url": "https://api.github.com/users/ja... | [] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [] | 2022-12-19T17:19:44 | 2022-12-19T17:19:44 | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | In the symmetry data _space_group_encoding_ object returns the point groups which are not listed in the _point_group_encoding_.
For example, **I-4c2 (120)** group has the corresponding point group symbol **-4m2** which is not in _point_group_encoding_,
There is just its acronym **-42m**.
By simple analysis to get ... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2778/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2778/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2779 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2779/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2779/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2779/events | https://github.com/materialsproject/pymatgen/issues/2779 | 1,503,895,083 | I_kwDOACgets5Zo54r | 2,779 | Critic2Caller code bug fix (repost with a clearer title) | {
"login": "pjf295",
"id": 69720428,
"node_id": "MDQ6VXNlcjY5NzIwNDI4",
"avatar_url": "https://avatars.githubusercontent.com/u/69720428?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pjf295",
"html_url": "https://github.com/pjf295",
"followers_url": "https://api.github.com/users/pjf295/fo... | [] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Thanks @pjf295, would you be willing to submit a small PR with the fix? To verify, which version of `critic2` is this, so that we can indicate in the docstring? (This code did use to work with an earlier version.)",
"Hi Matthew,\n\n The patch is for the latest version of Critic2 downloaded December 8, 2022. Unf... | 2022-12-20T02:32:12 | 2022-12-20T23:40:25 | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
Critic2Caller crashes due to incorrect array shape. A second bug generates incorrect input to critic2 resulting in a critic2 syntax error that aborts the run.
The corrected code is attached.
**To Reproduce**
Any attempt to use Critic2Caller fails. This includes Critic2Caller.from_path() and... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2779/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2779/timeline | null | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2780 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2780/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2780/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2780/events | https://github.com/materialsproject/pymatgen/pull/2780 | 1,505,842,225 | PR_kwDOACgets5F7t3h | 2,780 | Fix typo in equation that computes interplanar angels | {
"login": "EurusWei",
"id": 34314178,
"node_id": "MDQ6VXNlcjM0MzE0MTc4",
"avatar_url": "https://avatars.githubusercontent.com/u/34314178?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/EurusWei",
"html_url": "https://github.com/EurusWei",
"followers_url": "https://api.github.com/users/Eur... | [
{
"id": 2414169365,
"node_id": "MDU6TGFiZWwyNDE0MTY5MzY1",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/needs%20testing",
"name": "needs testing",
"color": "66ddab",
"default": false,
"description": "PRs that are not ready to merge due to lacking tests"
}
] | open | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Thanks @EurusWei, much appreciated for catching this!\r\n\r\nCan you suggest a good test for this function, e.g. a known input and output?",
"\n[](https://coveralls.io/builds/55374209)\n\nCoverage decreased (-0.3%) to 46.594% when pulling **4c0cd6526c... | 2022-12-21T07:36:06 | 2024-08-03T19:01:57 | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
In the function get_interplnar_angle of module analysis/diffraction/tem.py, there are some typos about the angels and index.
## Todo (if any)
N/A
## Checklist
Work-in-progress pull requests are encouraged, but please put \[WIP\] in the pull request title.
Before a pull request can be merge... | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2780/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2780/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2780",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2780",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2780.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2780.patch",
"merged_at... | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2782 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2782/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2782/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2782/events | https://github.com/materialsproject/pymatgen/pull/2782 | 1,511,292,101 | PR_kwDOACgets5GOGmh | 2,782 | Fix `coord_list_mapping_pbc()` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55466420)\n\nCoverage: 0.0% (-46.6%) from 46.576% when pulling **6ad8648c478da7acec36e30c5c20b20c1a0c15df on fix-coord_list_mapping_pbc** into **d947703cbacd78c8f9bdab7c97b2bb131758c795 on master**.\n"
] | 2022-12-26T22:44:11 | 2022-12-26T23:01:41 | 2022-12-26T23:01:40Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | `coord_list_mapping_pbc()` in `pymatgen/util/coord_cython.pyx` raises
```py
AttributeError: module 'numpy' has no attribute 'int'
```
https://github.com/materialsproject/pymatgen/blob/d947703cbacd78c8f9bdab7c97b2bb131758c795/pymatgen/util/coord_cython.pyx#L254 | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2782/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2782/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2782",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2782",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2782.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2782.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2783 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2783/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2783/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2783/events | https://github.com/materialsproject/pymatgen/pull/2783 | 1,515,514,568 | PR_kwDOACgets5GcQOW | 2,783 | Bump spglib from 2.0.1 to 2.0.2 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55553841)\n\nCoverage: 19.401% (+19.4%) from 0.0% when pulling **9f884c24a8e964990a9625d67f51406c9c0971d5 on dependabot/pip/spglib-2.0.2** into **2b3bc2ee2cb9a0b377301be22897230f00b43bc3 on master**.\n",
"OK, I won't n... | 2023-01-01T12:02:38 | 2023-01-05T21:55:22 | 2023-01-05T21:55:12Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [spglib](https://github.com/spglib/spglib) from 2.0.1 to 2.0.2.
<details>
<summary>Commits</summary>
<ul>
<li><a href="https://github.com/spglib/spglib/commit/42cf4f6bea3419f720308713deb5ddb81350bcd9"><code>42cf4f6</code></a> Merge branch 'rc'</li>
<li><a href="https://github.com/spglib/spglib/commit/d42642194e8e... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2783/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2783/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2783",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2783",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2783.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2783.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2784 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2784/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2784/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2784/events | https://github.com/materialsproject/pymatgen/pull/2784 | 1,515,514,717 | PR_kwDOACgets5GcQQl | 2,784 | Bump matplotlib from 3.5.2 to 3.6.2 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55553869)\n\nCoverage: 19.401% (+19.4%) from 0.0% when pulling **bc0e9c9d6f12bb778a0e6ed828960b72656f4bc9 on dependabot/pip/matplotlib-3.6.2** into **2b3bc2ee2cb9a0b377301be22897230f00b43bc3 on master**.\n",
"OK, I won... | 2023-01-01T12:02:46 | 2023-01-05T21:55:22 | 2023-01-05T21:55:12Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [matplotlib](https://github.com/matplotlib/matplotlib) from 3.5.2 to 3.6.2.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/matplotlib/matplotlib/releases">matplotlib's releases</a>.</em></p>
<blockquote>
<h2>REL: v3.6.2</h2>
<p>This is the second bugfix release of the 3... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2784/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2784/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2784",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2784",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2784.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2784.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2785 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2785/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2785/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2785/events | https://github.com/materialsproject/pymatgen/pull/2785 | 1,515,514,777 | PR_kwDOACgets5GcQRg | 2,785 | Bump phonopy from 2.16.3 to 2.17.1 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55553907)\n\nCoverage: 19.401% (+19.4%) from 0.0% when pulling **53349c35c092b7763a63df5d45423fd211cbac42 on dependabot/pip/phonopy-2.17.1** into **2b3bc2ee2cb9a0b377301be22897230f00b43bc3 on master**.\n",
"OK, I won't... | 2023-01-01T12:02:49 | 2023-01-05T21:55:23 | 2023-01-05T21:55:13Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [phonopy](https://phonopy.github.io/phonopy/) from 2.16.3 to 2.17.1.
[](https://docs.github.com/en/github/managing-security-... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2785/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2785/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2785",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2785",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2785.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2785.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2786 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2786/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2786/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2786/events | https://github.com/materialsproject/pymatgen/pull/2786 | 1,515,514,859 | PR_kwDOACgets5GcQSv | 2,786 | Bump boltztrap2 from 22.3.2 to 22.12.1 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55553893)\n\nCoverage: 19.401% (+19.4%) from 0.0% when pulling **fa2f5ff34d6885e2f53e6b46b8b1eb6a6954f114 on dependabot/pip/boltztrap2-22.12.1** into **2b3bc2ee2cb9a0b377301be22897230f00b43bc3 on master**.\n",
"OK, I w... | 2023-01-01T12:02:53 | 2023-01-05T21:55:24 | 2023-01-05T21:55:13Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} |
[](https://docs.github.com/en/github/managing-security-vulnerabilities/about-dependabot-security-updates#about-compatibility-s... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2786/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2786/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2786",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2786",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2786.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2786.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2787 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2787/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2787/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2787/events | https://github.com/materialsproject/pymatgen/pull/2787 | 1,515,515,079 | PR_kwDOACgets5GcQWA | 2,787 | Bump h5py from 3.6.0 to 3.7.0 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55553937)\n\nCoverage: 19.401% (+19.4%) from 0.0% when pulling **19da48218e505d93009b9915ab592e2dc086c711 on dependabot/pip/h5py-3.7.0** into **2b3bc2ee2cb9a0b377301be22897230f00b43bc3 on master**.\n",
"OK, I won't not... | 2023-01-01T12:03:05 | 2023-01-05T21:55:24 | 2023-01-05T21:55:14Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [h5py](https://github.com/h5py/h5py) from 3.6.0 to 3.7.0.
<details>
<summary>Commits</summary>
<ul>
<li><a href="https://github.com/h5py/h5py/commit/fcaca1d1b81d25c0d83b11d5bdf497469b5980e9"><code>fcaca1d</code></a> Merge pull request <a href="https://github-redirect.dependabot.com/h5py/h5py/issues/2103">#2103</a... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2787/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2787/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2787",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2787",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2787.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2787.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2788 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2788/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2788/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2788/events | https://github.com/materialsproject/pymatgen/issues/2788 | 1,516,328,441 | I_kwDOACgets5aYVX5 | 2,788 | Many failing tests | {
"login": "JaGeo",
"id": 22094846,
"node_id": "MDQ6VXNlcjIyMDk0ODQ2",
"avatar_url": "https://avatars.githubusercontent.com/u/22094846?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/JaGeo",
"html_url": "https://github.com/JaGeo",
"followers_url": "https://api.github.com/users/JaGeo/follow... | [
{
"id": 4974004892,
"node_id": "LA_kwDOACgets8AAAABKHlKnA",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/tests",
"name": "tests",
"color": "654021",
"default": false,
"description": "Issues with or changes to the pymatgen test suite"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Hey @JaGeo, some tests started failing when we went from `numpy` 1.23.0 to 1.24.0 in CI. @mkhorton and me fixed some of those. I think there's just 1 of those remaining that requires updating 2 test files.\r\n\r\nFor other test failures I'm not sure how they arose. There's one in `ReadWriteChemenvTest.test_read_wr... | 2023-01-02T12:08:11 | 2023-01-06T17:09:31 | 2023-01-06T17:09:31Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
Hi all,
there are currently many, many failing tests connected to evaluations of structures. Once the new year vacations are over, it would be great to resolve it so that contributing gets easier again. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2788/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2788/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2789 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2789/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2789/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2789/events | https://github.com/materialsproject/pymatgen/pull/2789 | 1,516,764,657 | PR_kwDOACgets5Ggij8 | 2,789 | [pre-commit.ci] pre-commit autoupdate | {
"login": "pre-commit-ci[bot]",
"id": 66853113,
"node_id": "MDM6Qm90NjY4NTMxMTM=",
"avatar_url": "https://avatars.githubusercontent.com/in/68672?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/pre-commit-ci%5Bbot%5D",
"html_url": "https://github.com/apps/pre-commit-ci",
"followers_url": "... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55582654)\n\nCoverage: 0.0%. Remained the same when pulling **0f5993d9938d18e89ea4b78f717b860c27713f1e on pre-commit-ci-update-config** into **2b3bc2ee2cb9a0b377301be22897230f00b43bc3 on master**.\n"
] | 2023-01-02T22:21:43 | 2023-01-03T03:04:48 | 2023-01-03T03:04:47Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <!--pre-commit.ci start-->
updates:
- [github.com/asottile/pyupgrade: v3.3.0 → v3.3.1](https://github.com/asottile/pyupgrade/compare/v3.3.0...v3.3.1)
- [github.com/PyCQA/isort: 5.10.1 → 5.11.4](https://github.com/PyCQA/isort/compare/5.10.1...5.11.4)
- [github.com/psf/black: 22.10.0 → 22.12.0](https://github.com/psf/bla... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2789/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2789/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2789",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2789",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2789.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2789.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2790 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2790/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2790/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2790/events | https://github.com/materialsproject/pymatgen/issues/2790 | 1,518,541,262 | I_kwDOACgets5agxnO | 2,790 | DosPlotter issue with stacked plots | {
"login": "kaueltzen",
"id": 94910364,
"node_id": "U_kgDOBag3nA",
"avatar_url": "https://avatars.githubusercontent.com/u/94910364?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/kaueltzen",
"html_url": "https://github.com/kaueltzen",
"followers_url": "https://api.github.com/users/kaueltze... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Generally the stacked plots are not meant to be used in this manner. Stacking two different DOS makes very little sense. Stacked plots are used to visualize the breakdown of the total DOS into spd decomposed or orbital or atomic decomposed PDOS. In these cases, the energy ranges are always the same."
] | 2023-01-04T08:27:34 | 2023-01-05T17:04:31 | 2023-01-05T17:04:31Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
In the method "get_plot" of the DosPlotter class in electronic_structure/plotter.py it is assumed for stacked plots that start energy and energy interval of the DOSes to be plotted are the same. Densities of the same index, not necessarily of the same energy are summed if "stack" is True. This lea... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2790/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2790/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2791 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2791/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2791/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2791/events | https://github.com/materialsproject/pymatgen/pull/2791 | 1,521,818,271 | PR_kwDOACgets5Gxzgl | 2,791 | Fixed charge function for Structure obj (also fix for #2673) | {
"login": "fraricci",
"id": 17427517,
"node_id": "MDQ6VXNlcjE3NDI3NTE3",
"avatar_url": "https://avatars.githubusercontent.com/u/17427517?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/fraricci",
"html_url": "https://github.com/fraricci",
"followers_url": "https://api.github.com/users/fra... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55719654)\n\nCoverage: 78.063% (+7.9%) from 70.155% when pulling **9128d73dd3a7ec32e2a942c66032d7aa183c0990 on fraricci:fix_struct_charge_oxi_state** into **811dd75a7f1848212dddfc9cfa12402e78e57c0f on materialsproject:ma... | 2023-01-06T03:11:14 | 2023-01-17T18:08:55 | 2023-01-17T15:21:53Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | AFAIK, a site.species in Structure can be either an Element or a Species obj.
The Element obj does not have an "oxi_state" attribute and the current function handle
this case setting the oxi_state value to zero.
But it fails when a site.species is a Species obj with an oxi_state set to None.
This is the case when ... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2791/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2791/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2791",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2791",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2791.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2791.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2792 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2792/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2792/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2792/events | https://github.com/materialsproject/pymatgen/pull/2792 | 1,522,822,675 | PR_kwDOACgets5G1SsI | 2,792 | One attempt to fix ChemEnv error in tests | {
"login": "JaGeo",
"id": 22094846,
"node_id": "MDQ6VXNlcjIyMDk0ODQ2",
"avatar_url": "https://avatars.githubusercontent.com/u/22094846?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/JaGeo",
"html_url": "https://github.com/JaGeo",
"followers_url": "https://api.github.com/users/JaGeo/follow... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Linting still fails but tests are running through. \r\nPlease let me know what you think and if you have any better/faster ideas (@shyuep , @janosh). Both species and coordinates are influenced when using from_dict and as_dict from PeriodicNeighbors.",
"\n[![Coverage Status](https://coveralls.io/builds/55714194... | 2023-01-06T16:17:02 | 2023-01-06T17:13:44 | 2023-01-06T16:42:43Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
As discussed in https://github.com/materialsproject/pymatgen/issues/2788, one way of fixing the ChemEnv error in the tests would be converting the PeriodicNeighbor object in a PeriodicSite object. I have implemented this. It might however affect the execution speed.
If someone else, manages to fix the ... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2792/reactions",
"total_count": 2,
"+1": 2,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2792/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2792",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2792",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2792.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2792.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2793 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2793/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2793/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2793/events | https://github.com/materialsproject/pymatgen/pull/2793 | 1,522,969,809 | PR_kwDOACgets5G1ymu | 2,793 | Prefer generator over list comprehension where equivalent | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55720316)\n\nCoverage: 78.737% (-0.001%) from 78.738% when pulling **f1f156206d84fd8744f62519f40b0968d9737e45 on list-to-gen** into **c1a7f5d7635f85e7bc490658d52b70867ed24614 on master**.\n"
] | 2023-01-06T18:21:32 | 2023-01-06T20:54:25 | 2023-01-06T20:54:24Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | `"\.join\(\[(.+)\]\)` -> `".join($1)` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2793/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2793/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2793",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2793",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2793.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2793.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2794 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2794/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2794/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2794/events | https://github.com/materialsproject/pymatgen/issues/2794 | 1,522,979,526 | I_kwDOACgets5axtLG | 2,794 | `invoke update-changelog` broken | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"You can delete the dependabot related change log. We don't need to put those in the changelog at all. ",
"I wouldn't want them in there either but there are a dozen of them so don't feel like hand-curating the log. I'll tweak `update_changelog()` then."
] | 2023-01-06T18:31:48 | 2023-01-09T21:48:34 | 2023-01-09T21:48:34Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | @shyuep I was asked to make a new release. No objections from you?
Problem is `invoke update-changelog` recently started adding a bunch of rST incompatible markdown and HTML into `CHANGES.rst`. Example:
```rst
* PR #2757 from @materialsproject dependabot/pip/phonopy-2.16.3
Bumps [phonopy](https://phonopy.gi... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2794/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2794/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2795 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2795/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2795/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2795/events | https://github.com/materialsproject/pymatgen/pull/2795 | 1,525,431,788 | PR_kwDOACgets5G985b | 2,795 | added DOSCAR.LSO.lobster file attribute to Lobsterout, updated tests | {
"login": "naik-aakash",
"id": 91958822,
"node_id": "U_kgDOBXsuJg",
"avatar_url": "https://avatars.githubusercontent.com/u/91958822?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/naik-aakash",
"html_url": "https://github.com/naik-aakash",
"followers_url": "https://api.github.com/users/na... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Hi @janosh ,This PR is ready to be merged. Thanks !!",
"\n[](https://coveralls.io/builds/55797711)\n\nCoverage: 78.127% (-0.6%) from 78.738% when pulling **4144af6668f0f28b9cdff939895ec4d5d744b44e on naik-aakash:lobsterout_doc_update** into **0d2062a0... | 2023-01-09T11:48:12 | 2024-01-10T12:23:23 | 2023-01-10T14:11:11Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Lobsterout.get_doc() method updated
- Added has_doscar_lso: bool attribute to Lobsterout (checks if DOSCAR.LSO.lobster file is written during lobster run)
- Updated corresponding tests | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2795/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2795/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2795",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2795",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2795.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2795.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2796 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2796/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2796/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2796/events | https://github.com/materialsproject/pymatgen/pull/2796 | 1,525,771,559 | PR_kwDOACgets5G_HbM | 2,796 | Added a missing multi element POTCAR file | {
"login": "MichaelWolloch",
"id": 66372013,
"node_id": "MDQ6VXNlcjY2MzcyMDEz",
"avatar_url": "https://avatars.githubusercontent.com/u/66372013?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/MichaelWolloch",
"html_url": "https://github.com/MichaelWolloch",
"followers_url": "https://api.gi... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"@MichaelWolloch Thanks for the fix! 👍 ",
"Thank you @janosh for finding the missing file!",
"\n[](https://coveralls.io/builds/55766276)\n\nCoverage: 78.019% (-0.7%) from 78.738% when pulling **fd99292abc2cda5340db03a7f954d764671608e6 on MichaelWoll... | 2023-01-09T15:05:24 | 2023-01-09T15:29:57 | 2023-01-09T15:21:25Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | and reverted the file loading change in commit e3bcad781fb83978fd7394ffc16d880e9ba9ab8d
## Summary
- Fix 1: Fixed a unit test that failed due to a missing file by actually committing the new file. The unit test was already fixed by @janosh in e3bcad781fb83978fd7394ffc16d880e9ba9ab8d, by taking another POTCAR, but... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2796/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2796/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2796",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2796",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2796.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2796.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2797 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2797/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2797/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2797/events | https://github.com/materialsproject/pymatgen/pull/2797 | 1,525,850,748 | PR_kwDOACgets5G_Y4_ | 2,797 | `isort` auto insert `__future__` annotations import | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55769512)\n\nChanges Unknown when pulling **856bfb523a53f89d0d05f6c1e11a6cec6ac63016 on auto-future-anno-import** into ** on master**.\n"
] | 2023-01-09T15:48:11 | 2023-01-09T16:39:18 | 2023-01-09T16:36:24Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2797/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2797/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2797",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2797",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2797.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2797.patch",
"merged_at... | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/2798 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2798/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2798/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2798/events | https://github.com/materialsproject/pymatgen/pull/2798 | 1,526,202,029 | PR_kwDOACgets5HAl5w | 2,798 | Release v2023.1.9 | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55780690)\n\nCoverage: 78.797% (+0.001%) from 78.796% when pulling **5428687c18778ddf77007db4df1c6d96689d4037 on release-2023.1.9** into **a5a8d165901b07638c0ad060104a884ff3b248ce on master**.\n"
] | 2023-01-09T19:39:42 | 2023-01-09T21:50:46 | 2023-01-09T21:48:33Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Excludes `dependabot` PRs in task `update_changelog()`. Closes #2794. | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2798/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2798/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2798",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2798",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2798.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2798.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2799 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2799/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2799/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2799/events | https://github.com/materialsproject/pymatgen/pull/2799 | 1,526,870,031 | PR_kwDOACgets5HCyT5 | 2,799 | Added 4-color electronic band plot in BSDOSPlotter | {
"login": "cnncnnzh",
"id": 102392563,
"node_id": "U_kgDOBhpi8w",
"avatar_url": "https://avatars.githubusercontent.com/u/102392563?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/cnncnnzh",
"html_url": "https://github.com/cnncnnzh",
"followers_url": "https://api.github.com/users/cnncnnzh/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56318143)\n\nCoverage: 78.154% (-0.7%) from 78.897% when pulling **7dbe175a6c830a49a59758e498358139f8900673 on cnncnnzh:ele_band_color** into **cd37811b94554656088ffbe6a3ca1235708a5019 on materialsproject:master**.\n",
... | 2023-01-10T07:03:43 | 2023-01-26T14:34:54 | 2023-01-26T14:31:58Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Added a feature that supports cmyk band structure plot for 4-element structures, and added the corresponding _cmyk_triangle method for legend.
| {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2799/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2799/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2799",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2799",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2799.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2799.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2800 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2800/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2800/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2800/events | https://github.com/materialsproject/pymatgen/pull/2800 | 1,529,770,868 | PR_kwDOACgets5HMjHS | 2,800 | use `cibuildwheel` to build linux wheels | {
"login": "njzjz",
"id": 9496702,
"node_id": "MDQ6VXNlcjk0OTY3MDI=",
"avatar_url": "https://avatars.githubusercontent.com/u/9496702?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/njzjz",
"html_url": "https://github.com/njzjz",
"followers_url": "https://api.github.com/users/njzjz/follower... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55943589)\n\nCoverage: 78.085% (-0.7%) from 78.8% when pulling **1d01c44a6ec182fb21fc42e54e78f1941e480393 on njzjz:cibuildwheel** into **44f24db50d3b59ad9bf448c523564c114f472f19 on materialsproject:master**.\n",
"Thank... | 2023-01-11T22:05:50 | 2023-02-25T18:56:00 | 2023-02-25T18:56:00Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Include a summary of major changes in bullet points:
- refactor the wheel build workflow using [cibuildwheel](https://github.com/pypa/cibuildwheel)
- build manylinux2014 wheels
## Checklist
Work-in-progress pull requests are encouraged, but please put \[WIP\] in the pull request title.
Before... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2800/reactions",
"total_count": 2,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 1,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2800/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2800",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2800",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2800.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2800.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2801 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2801/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2801/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2801/events | https://github.com/materialsproject/pymatgen/issues/2801 | 1,531,488,877 | I_kwDOACgets5bSKpt | 2,801 | `ComputedEntry.__eq__` method not suitable for new MP entry_id format | {
"login": "mattmcdermott",
"id": 40469694,
"node_id": "MDQ6VXNlcjQwNDY5Njk0",
"avatar_url": "https://avatars.githubusercontent.com/u/40469694?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mattmcdermott",
"html_url": "https://github.com/mattmcdermott",
"followers_url": "https://api.githu... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Closing with merged fix PR #2802 "
] | 2023-01-12T23:34:58 | 2023-01-25T17:29:39 | 2023-01-25T17:29:39Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Materials Project recently introduced new R2SCAN data, and with it, a new `entry_id` naming scheme where entry IDs include the functional type (e.g., _mp-9-R2SCAN_ ).
Because of this, there is now an issue that will likely be more frequently encountered: `ComputedEntry` objects with the same `entry_id` may evaluate ... | {
"login": "mattmcdermott",
"id": 40469694,
"node_id": "MDQ6VXNlcjQwNDY5Njk0",
"avatar_url": "https://avatars.githubusercontent.com/u/40469694?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mattmcdermott",
"html_url": "https://github.com/mattmcdermott",
"followers_url": "https://api.githu... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2801/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2801/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2802 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2802/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2802/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2802/events | https://github.com/materialsproject/pymatgen/pull/2802 | 1,531,495,526 | PR_kwDOACgets5HSaGP | 2,802 | Fix for `ComputedEntry.__eq__` to allow more robust checking with new MP entries | {
"login": "mattmcdermott",
"id": 40469694,
"node_id": "MDQ6VXNlcjQwNDY5Njk0",
"avatar_url": "https://avatars.githubusercontent.com/u/40469694?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mattmcdermott",
"html_url": "https://github.com/mattmcdermott",
"followers_url": "https://api.githu... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"I am a bit concerned as to why this is needed. Technically entry_ids should be unique. Why would there be an instance where there are many same entry_ids with different energies?",
"@shyuep Please see the example in Issue #2801 for why this may be a more common problem now. In short, the new R2SCAN data added to... | 2023-01-12T23:46:28 | 2023-01-26T15:08:28 | 2023-01-24T22:38:36Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | This PR addresses #2801.
In summary, I made the check between `entry_id` values only capable of returning `False`, so that if two entries have the same `entry_id` they will only evaluate as equal if they also have the same energy and composition. I also added a test to check this.
This does slow down certain oper... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2802/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2802/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2802",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2802",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2802.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2802.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2803 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2803/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2803/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2803/events | https://github.com/materialsproject/pymatgen/pull/2803 | 1,532,460,095 | PR_kwDOACgets5HVqT_ | 2,803 | Add some weight-fraction-based functions | {
"login": "amkrajewski",
"id": 54290107,
"node_id": "MDQ6VXNlcjU0MjkwMTA3",
"avatar_url": "https://avatars.githubusercontent.com/u/54290107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/amkrajewski",
"html_url": "https://github.com/amkrajewski",
"followers_url": "https://api.github.com/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55931430)\n\nCoverage: 78.086% (-0.8%) from 78.844% when pulling **59756e21d83f95c0722db523aa26de8123cdf6e9 on amkrajewski:add_weightbasedfunctions** into **ff0f26a5be5f96123a617a578a99d4d0043d2b95 on materialsproject:ma... | 2023-01-13T15:14:13 | 2023-01-13T20:05:47 | 2023-01-13T20:05:40Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
When working with metallic alloys, weight-fraction-based notations such as Ti64 / Ti-6V-4Al or NiTiNOL60 / Ni-40Ti are commonly employed in both industrial specifications and scientific literature. Regardless of the numerous downsides of this situation, including errors in scientific experiments or NLP-pa... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2803/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2803/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2803",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2803",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2803.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2803.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2804 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2804/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2804/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2804/events | https://github.com/materialsproject/pymatgen/issues/2804 | 1,532,826,019 | I_kwDOACgets5bXRGj | 2,804 | pymatgen/io/vasp/inputs.py md5 call gets an error when FIPS is enabled | {
"login": "bernstei",
"id": 1202357,
"node_id": "MDQ6VXNlcjEyMDIzNTc=",
"avatar_url": "https://avatars.githubusercontent.com/u/1202357?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/bernstei",
"html_url": "https://github.com/bernstei",
"followers_url": "https://api.github.com/users/berns... | [
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/bug",
"name": "bug",
"color": "9222c1",
"default": true,
"description": ""
},
{
"id": 5304335471,
"node_id": "LA_kwDOACgets8AAAABPCm8bw",
"url": ... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Adding `usedforsecurity=False` to the `hashlib.md5` calls in `pymatgen/io/vasp/inputs.py` fixes the issue for us. I suspect the same argument should also be added to the calls in `pymatgen/io/abinit/pseudos.py` as well, but I didn't see any other relevant calls."
] | 2023-01-13T19:52:06 | 2023-06-23T02:35:36 | 2023-06-23T02:35:36Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
`pymatgen/io/vasp/inputs.py` calls `hashlib.md5` for hashing in a way that generates an error on RedHat systems that have FIPS enabled.
**To Reproduce**
On a RedHat machine that has FIPS enabled, do any pymatgen operation that reads a potcar, e.g. `Potcar.from_file("POTCAR"))`
The resulti... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2804/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2804/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2805 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2805/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2805/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2805/events | https://github.com/materialsproject/pymatgen/pull/2805 | 1,535,445,397 | PR_kwDOACgets5HflG9 | 2,805 | Fix `Molecule.insert()` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/55995702)\n\nCoverage: 62.746% (-16.06%) from 78.803% when pulling **9ccee9ff3adf38869989667b724ea934ec65e29e on fix-molecule-insert** into **00609e54b17ecf0706000ea1ad2af58cd6601571 on master**.\n"
] | 2023-01-16T20:18:05 | 2023-01-17T15:17:27 | 2023-01-17T15:17:26Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | b3bbaf04f5 replace set methods `(union|intersection|difference)` with arithmetic operators
5f8a9fc3d2 standardize type names in doc strings: `string`->`str`, `integer`->`int`, etc.
6f99428d65 fix `Molecule.insert()` doesn't return what the doc str says | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2805/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2805/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2805",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2805",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2805.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2805.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2806 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2806/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2806/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2806/events | https://github.com/materialsproject/pymatgen/pull/2806 | 1,537,086,127 | PR_kwDOACgets5HlB-Z | 2,806 | Q-Chem 6 + Misc Updates | {
"login": "samblau",
"id": 7431223,
"node_id": "MDQ6VXNlcjc0MzEyMjM=",
"avatar_url": "https://avatars.githubusercontent.com/u/7431223?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/samblau",
"html_url": "https://github.com/samblau",
"followers_url": "https://api.github.com/users/samblau/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56330871)\n\nCoverage: 78.165% (-0.7%) from 78.873% when pulling **83254b4b8ce029071abf87034286d4e63ad05924 on samblau:qchem** into **8f5a6f58657b361e07f08f51d3a674d70b6faf0c on materialsproject:master**.\n",
"Alright ... | 2023-01-17T21:56:47 | 2023-01-30T16:57:15 | 2023-01-26T21:30:12Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
- Major changes to Q-Chem IO (inputs.py and outputs.py) to accommodate differences and new features in version 6+
- Additional parsing capabilities for HOMO/LUMO, dipoles, NBO info (hyperbonds and 3C bonds) in outputs.py
- Utility for processing a parsed binary Hessian scratch file
- Overdue updates to... | {
"login": "mkhorton",
"id": 2976580,
"node_id": "MDQ6VXNlcjI5NzY1ODA=",
"avatar_url": "https://avatars.githubusercontent.com/u/2976580?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mkhorton",
"html_url": "https://github.com/mkhorton",
"followers_url": "https://api.github.com/users/mkhor... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2806/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2806/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2806",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2806",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2806.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2806.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2807 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2807/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2807/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2807/events | https://github.com/materialsproject/pymatgen/pull/2807 | 1,538,218,252 | PR_kwDOACgets5HoyWv | 2,807 | Unignore flake8 B028 and fix occurrences | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56071003)\n\nCoverage: 78.806%. Remained the same when pulling **790dea5a1b9d9a2c5aa19bb2fbf22d2ace3e6d96 on flake8-B028** into **e1c075ce74301ee63cc827b6fec0753fdd65a5dd on master**.\n"
] | 2023-01-18T15:38:24 | 2023-01-18T18:56:19 | 2023-01-18T18:53:09Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | https://github.com/PyCQA/flake8-bugbear/releases/tag/23.1.14 | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2807/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2807/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2807",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2807",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2807.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2807.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2808 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2808/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2808/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2808/events | https://github.com/materialsproject/pymatgen/pull/2808 | 1,548,088,596 | PR_kwDOACgets5IEWez | 2,808 | Normalized DOS | {
"login": "jmmshn",
"id": 14003693,
"node_id": "MDQ6VXNlcjE0MDAzNjkz",
"avatar_url": "https://avatars.githubusercontent.com/u/14003693?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/jmmshn",
"html_url": "https://github.com/jmmshn",
"followers_url": "https://api.github.com/users/jmmshn/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56115232)\n\nCoverage: 78.631% (-0.2%) from 78.806% when pulling **71144a2b069444565738c34e252528a972887985 on jmmshn:patch_dos** into **582cb8319f0215a528bb0b0ab8bf43695aec5390 on materialsproject:master**.\n",
"@mkho... | 2023-01-18T20:51:57 | 2023-01-19T20:38:37 | 2023-01-19T20:12:47Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Normalize Density of States
Currently the Density of states data is extensive (at lease when you use `Vasprun.complete_dos`).
This proposed change allow you to use call `Vasprun.complete_dos_normalized` to get the density of states in units of states $/ \text{eV} / \mathbb A^3$
| {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2808/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2808/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2808",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2808",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2808.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2808.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2809 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2809/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2809/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2809/events | https://github.com/materialsproject/pymatgen/pull/2809 | 1,550,226,270 | PR_kwDOACgets5ILliR | 2,809 | KeyError of elemental references in pre-computed phase diagram | {
"login": "peikai",
"id": 25943913,
"node_id": "MDQ6VXNlcjI1OTQzOTEz",
"avatar_url": "https://avatars.githubusercontent.com/u/25943913?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/peikai",
"html_url": "https://github.com/peikai",
"followers_url": "https://api.github.com/users/peikai/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56164632)\n\nCoverage: 78.129% (-0.7%) from 78.807% when pulling **cd146e322c65a4ee3db483561706e149e058dcb8 on peikai:master** into **d9b8697181e28f0400ecf313d8b69a1cacafcfc7 on materialsproject:master**.\n",
"@peikai,... | 2023-01-20T02:30:17 | 2023-01-23T16:40:11 | 2023-01-21T20:26:19Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ##
When I try to plot a pre-computed phase diagrams that are retrieved via get_phase_diagram_from_chemsys() method,
> phaseDiagram = mpr.get_phase_diagram_from_chemsys('Li-Fe-O')
> plotter = PDPlotter(phaseDiagram)
a KeyError raises as shown below, which arises from the inconsistence on object stored in el_r... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2809/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2809/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2809",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2809",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2809.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2809.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2810 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2810/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2810/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2810/events | https://github.com/materialsproject/pymatgen/pull/2810 | 1,550,327,940 | PR_kwDOACgets5IL664 | 2,810 | Unittest2pytest | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56150535)\n\nCoverage: 78.841% (+0.03%) from 78.809% when pulling **fca8ad8b2c60a3b5a26b2fe4192e69db60510f55 on unittest2pytest** into **1d7eb7d893316d7bbfa1c3c7a56e5bc7ce485906 on master**.\n"
] | 2023-01-20T05:32:15 | 2023-01-20T18:45:37 | 2023-01-20T18:39:03Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ```sh
unittest2pytest --write --nobackups pymatgen/analysis
```
(using unmerged unittest2pytest#66)
followed by
```sh
isort --add-import 'from pytest import approx' $(git status -s | cut -c4-)
``` | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2810/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2810/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2810",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2810",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2810.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2810.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2812 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2812/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2812/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2812/events | https://github.com/materialsproject/pymatgen/issues/2812 | 1,550,705,056 | I_kwDOACgets5cbeGg | 2,812 | Importing very large CIF files in pymatgen | {
"login": "lnaglecocco",
"id": 29659951,
"node_id": "MDQ6VXNlcjI5NjU5OTUx",
"avatar_url": "https://avatars.githubusercontent.com/u/29659951?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/lnaglecocco",
"html_url": "https://github.com/lnaglecocco",
"followers_url": "https://api.github.com/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [] | 2023-01-20T11:31:53 | 2023-01-20T15:03:48 | 2023-01-20T15:03:48Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Is your feature request related to a problem? Please describe.**
I am attempting to use Pymatgen for the analysis of a supercell containing ~10,000 atoms. I am getting the following warning message:
```
UserWarning: Issues encountered while parsing CIF: Some fractional co-ordinates rounded to ideal values to avoid... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2812/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2812/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2813 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2813/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2813/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2813/events | https://github.com/materialsproject/pymatgen/pull/2813 | 1,551,199,840 | PR_kwDOACgets5IO1P_ | 2,813 | allowed frac_tolerance to be passed as an argument to structure.from_file() | {
"login": "lnaglecocco",
"id": 29659951,
"node_id": "MDQ6VXNlcjI5NjU5OTUx",
"avatar_url": "https://avatars.githubusercontent.com/u/29659951?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/lnaglecocco",
"html_url": "https://github.com/lnaglecocco",
"followers_url": "https://api.github.com/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"This is already supported. There is no need for a specific frac_tolerance in from_file."
] | 2023-01-20T17:17:06 | 2023-01-20T17:23:58 | 2023-01-20T17:18:15Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Include a summary of major changes in bullet points:
- added frac_tolerance as an argument to from_file, to be passed to the CifParser init
- fixed a very minor typo
## Checklist
Work-in-progress pull requests are encouraged, but please put \[WIP\] in the pull request title.
Before a pull req... | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2813/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2813/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2813",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2813",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2813.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2813.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2814 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2814/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2814/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2814/events | https://github.com/materialsproject/pymatgen/pull/2814 | 1,551,382,153 | PR_kwDOACgets5IPcok | 2,814 | Convenience function to get the normalized DOS | {
"login": "jmmshn",
"id": 14003693,
"node_id": "MDQ6VXNlcjE0MDAzNjkz",
"avatar_url": "https://avatars.githubusercontent.com/u/14003693?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/jmmshn",
"html_url": "https://github.com/jmmshn",
"followers_url": "https://api.github.com/users/jmmshn/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56153681)\n\nCoverage: 78.13% (-0.7%) from 78.843% when pulling **f54ad812f2c4b1b58a5c1e56dc66448dc9c83419 on jmmshn:patch_dos** into **97ca2dab27c6929efd937da34422d733e2e1824d on materialsproject:master**.\n"
] | 2023-01-20T20:06:03 | 2023-01-20T20:29:37 | 2023-01-20T20:29:37Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Added Convenience to obtain the normalized CompleteDos object
Added tests to make sure calling it multiple time still only gives one result. | {
"login": "shyuep",
"id": 577107,
"node_id": "MDQ6VXNlcjU3NzEwNw==",
"avatar_url": "https://avatars.githubusercontent.com/u/577107?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyuep",
"html_url": "https://github.com/shyuep",
"followers_url": "https://api.github.com/users/shyuep/follow... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2814/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2814/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2814",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2814",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2814.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2814.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2815 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2815/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2815/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2815/events | https://github.com/materialsproject/pymatgen/pull/2815 | 1,553,281,063 | PR_kwDOACgets5IViwt | 2,815 | Raise ValueError when building phase diagram without entries. | {
"login": "peikai",
"id": 25943913,
"node_id": "MDQ6VXNlcjI1OTQzOTEz",
"avatar_url": "https://avatars.githubusercontent.com/u/25943913?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/peikai",
"html_url": "https://github.com/peikai",
"followers_url": "https://api.github.com/users/peikai/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56197231)\n\nCoverage: 78.133% (-0.7%) from 78.846% when pulling **cc690eb8410f642e92dd847fa1fd3978e39f7848 on peikai:master** into **dcbbe002cc46dba726b6a84bb0c7533ce9c2941b on materialsproject:master**.\n"
] | 2023-01-23T15:18:09 | 2023-01-28T04:09:30 | 2023-01-28T04:09:30Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | I committed some codes to raise a specific ValueError exception and hint a specific reason message for the attempt to build a phase diagram with no entries. A corresponding unittest was also added.
Scenario:
In the cases that there are not enough entries to form a complete phase diagram, the processing operation of... | {
"login": "peikai",
"id": 25943913,
"node_id": "MDQ6VXNlcjI1OTQzOTEz",
"avatar_url": "https://avatars.githubusercontent.com/u/25943913?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/peikai",
"html_url": "https://github.com/peikai",
"followers_url": "https://api.github.com/users/peikai/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2815/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2815/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2815",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2815",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2815.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2815.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2816 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2816/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2816/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2816/events | https://github.com/materialsproject/pymatgen/pull/2816 | 1,554,196,403 | PR_kwDOACgets5IYod5 | 2,816 | Bug in get_plotly method in the WulffShape | {
"login": "CifLord",
"id": 8036054,
"node_id": "MDQ6VXNlcjgwMzYwNTQ=",
"avatar_url": "https://avatars.githubusercontent.com/u/8036054?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/CifLord",
"html_url": "https://github.com/CifLord",
"followers_url": "https://api.github.com/users/CifLord/... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56218953)\n\nCoverage: 78.128% (-0.7%) from 78.846% when pulling **27b6a69418671f50464f481f9c2f2c006fc38f3f on CifLord:wulff_bug** into **dcbbe002cc46dba726b6a84bb0c7533ce9c2941b on materialsproject:master**.\n",
"@Cif... | 2023-01-24T02:35:24 | 2023-03-16T02:34:44 | 2023-03-16T02:34:44Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Minor bug fix to the plotly interface for the WulffShape class.
- Plotly WulffShape was trying to normalize the value of each surface energy by zero whenever only one facet existed on the Wulff Shape. The normalized surface energy of only one facet on the shape will be changed to 1 by default to avoid... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2816/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2816/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2816",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2816",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2816.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2816.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2817 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2817/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2817/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2817/events | https://github.com/materialsproject/pymatgen/issues/2817 | 1,558,368,504 | I_kwDOACgets5c4tD4 | 2,817 | to_cube function has a bug | {
"login": "giovannipizzi",
"id": 16132028,
"node_id": "MDQ6VXNlcjE2MTMyMDI4",
"avatar_url": "https://avatars.githubusercontent.com/u/16132028?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/giovannipizzi",
"html_url": "https://github.com/giovannipizzi",
"followers_url": "https://api.githu... | [
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/bug",
"name": "bug",
"color": "9222c1",
"default": true,
"description": ""
},
{
"id": 5304335471,
"node_id": "LA_kwDOACgets8AAAABPCm8bw",
"url": ... | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"Thanks for reporting! 👍 "
] | 2023-01-26T15:54:49 | 2023-03-24T04:49:17 | 2023-03-24T04:49:17Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | **Describe the bug**
The [`to_cube` function](https://github.com/materialsproject/pymatgen/blob/e513400b77dc3810b45a6529437971e7762a250e/pymatgen/io/common.py#L334-L378) of VolumetricData has a bug: it stores in lines 4-6 the real-space vectors instead of the size of a voxel.
**To Reproduce**
1. Get any cube file
... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2817/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2817/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/2818 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2818/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2818/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2818/events | https://github.com/materialsproject/pymatgen/pull/2818 | 1,558,709,846 | PR_kwDOACgets5Inv_9 | 2,818 | Minor fix to `get_element_profile` | {
"login": "jmmshn",
"id": 14003693,
"node_id": "MDQ6VXNlcjE0MDAzNjkz",
"avatar_url": "https://avatars.githubusercontent.com/u/14003693?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/jmmshn",
"html_url": "https://github.com/jmmshn",
"followers_url": "https://api.github.com/users/jmmshn/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56388449)\n\nCoverage: 78.163% (-0.7%) from 78.873% when pulling **35ffd5e57c7fa5b00a9b069131bc2412e2b1fbab on jmmshn:patch_profil** into **8f5a6f58657b361e07f08f51d3a674d70b6faf0c on materialsproject:master**.\n",
"Th... | 2023-01-26T20:07:33 | 2023-01-30T00:29:14 | 2023-01-30T00:27:04Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | # Minor fixes to the return types of `get_element_profile` and electrode
`get_element_profile` fix:
The entries returned is given as `dict_keys` but that's rarely what people want.
- Return a list of entries instead.
- Also return the critical composition, which is usually useful information.
electrode fixes:
... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2818/reactions",
"total_count": 1,
"+1": 1,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2818/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2818",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2818",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2818.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2818.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2819 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2819/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2819/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2819/events | https://github.com/materialsproject/pymatgen/pull/2819 | 1,560,699,571 | PR_kwDOACgets5IugqL | 2,819 | Raise ValueError when trying to create PhaseDiagram without entries | {
"login": "peikai",
"id": 25943913,
"node_id": "MDQ6VXNlcjI1OTQzOTEz",
"avatar_url": "https://avatars.githubusercontent.com/u/25943913?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/peikai",
"html_url": "https://github.com/peikai",
"followers_url": "https://api.github.com/users/peikai/fo... | [] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56388374)\n\nCoverage: 78.165% (-0.7%) from 78.875% when pulling **a047696e706d7044f0a6b8361d87e518b8452361 on peikai:EmptyEntryList** into **ef98f0b3b6c4315bbd4a24d1ab1cc3fb4c5012ec on materialsproject:master**.\n",
"... | 2023-01-28T05:27:57 | 2023-01-30T12:08:12 | 2023-01-30T00:18:55Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | I committed some codes to raise a specific ValueError exception and hint a specific reason message for the attempt to build a phase diagram with no entries. A corresponding unittest was also added.
Scenario:
In the cases that there are not enough entries to form a complete phase diagram, the processing operation of... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2819/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2819/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2819",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2819",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2819.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2819.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2820 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2820/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2820/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2820/events | https://github.com/materialsproject/pymatgen/pull/2820 | 1,565,995,104 | PR_kwDOACgets5JAJJi | 2,820 | Bump numpy from 1.23.2 to 1.24.1 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56500831)\n\nCoverage: 78.703% (-0.7%) from 79.414% when pulling **4a70121830ef8d3c6043ab0addc5bdd47227bc61 on dependabot/pip/numpy-1.24.1** into **0a6633446c7ab505e85acf4e0760eccd721bd94d on master**.\n",
"OK, I won't... | 2023-02-01T12:06:47 | 2023-02-03T17:48:07 | 2023-02-03T17:47:50Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [numpy](https://github.com/numpy/numpy) from 1.23.2 to 1.24.1.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/numpy/numpy/releases">numpy's releases</a>.</em></p>
<blockquote>
<h2>v1.24.1</h2>
<h1>NumPy 1.24.1 Release Notes</h1>
<p>NumPy 1.24.1 is a maintenance release ... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2820/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2820/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2820",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2820",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2820.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2820.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2821 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2821/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2821/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2821/events | https://github.com/materialsproject/pymatgen/pull/2821 | 1,565,995,334 | PR_kwDOACgets5JAJM5 | 2,821 | Bump plotly from 5.11.0 to 5.13.0 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56500771)\n\nCoverage: 78.166% (-1.2%) from 79.414% when pulling **cd5ee81dbcb71b99d10f0684223c43c1f4c9d8a6 on dependabot/pip/plotly-5.13.0** into **0a6633446c7ab505e85acf4e0760eccd721bd94d on master**.\n",
"OK, I won'... | 2023-02-01T12:06:55 | 2023-02-03T17:48:07 | 2023-02-03T17:47:51Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [plotly](https://github.com/plotly/plotly.py) from 5.11.0 to 5.13.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/plotly/plotly.py/releases">plotly's releases</a>.</em></p>
<blockquote>
<h2>v5.13.0</h2>
<h3>Updated</h3>
<ul>
<li>Updated Plotly.js to from version 2.17.... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2821/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2821/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2821",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2821",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2821.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2821.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2822 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2822/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2822/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2822/events | https://github.com/materialsproject/pymatgen/pull/2822 | 1,565,995,659 | PR_kwDOACgets5JAJRk | 2,822 | Bump cython from 0.29.32 to 0.29.33 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56500819)\n\nCoverage: 78.21% (-1.2%) from 79.414% when pulling **52f5fb57f138d105a7c71bc4013ec02dd0bedad2 on dependabot/pip/cython-0.29.33** into **0a6633446c7ab505e85acf4e0760eccd721bd94d on master**.\n",
"OK, I won'... | 2023-02-01T12:07:06 | 2023-02-03T17:48:07 | 2023-02-03T17:47:52Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [cython](https://github.com/cython/cython) from 0.29.32 to 0.29.33.
<details>
<summary>Changelog</summary>
<p><em>Sourced from <a href="https://github.com/cython/cython/blob/master/CHANGES.rst">cython's changelog</a>.</em></p>
<blockquote>
<h1>0.29.33 (2023-01-06)</h1>
<h2>Features added</h2>
<ul>
<li>The <code>c... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2822/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2822/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2822",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2822",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2822.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2822.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2823 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2823/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2823/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2823/events | https://github.com/materialsproject/pymatgen/pull/2823 | 1,565,995,929 | PR_kwDOACgets5JAJVe | 2,823 | Bump matplotlib from 3.5.2 to 3.6.3 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56501163)\n\nCoverage: 78.166% (-1.2%) from 79.414% when pulling **2740e02eb72864269ac5ff2c5786cc8061434ead on dependabot/pip/matplotlib-3.6.3** into **0a6633446c7ab505e85acf4e0760eccd721bd94d on master**.\n",
"OK, I w... | 2023-02-01T12:07:16 | 2023-02-03T17:48:07 | 2023-02-03T17:47:53Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [matplotlib](https://github.com/matplotlib/matplotlib) from 3.5.2 to 3.6.3.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/matplotlib/matplotlib/releases">matplotlib's releases</a>.</em></p>
<blockquote>
<h2>REL: v3.6.3</h2>
<p>This is the third bugfix release of the 3.... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2823/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2823/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2823",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2823",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2823.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2823.patch",
"merged_at... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/2824 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/2824/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/2824/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/2824/events | https://github.com/materialsproject/pymatgen/pull/2824 | 1,565,996,364 | PR_kwDOACgets5JAJbw | 2,824 | Bump scipy from 1.9.0 to 1.10.0 | {
"login": "dependabot[bot]",
"id": 49699333,
"node_id": "MDM6Qm90NDk2OTkzMzM=",
"avatar_url": "https://avatars.githubusercontent.com/in/29110?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/dependabot%5Bbot%5D",
"html_url": "https://github.com/apps/dependabot",
"followers_url": "https://a... | [
{
"id": 1532985663,
"node_id": "MDU6TGFiZWwxNTMyOTg1NjYz",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/dependencies",
"name": "dependencies",
"color": "0366d6",
"default": false,
"description": "Dependency issues and PRs"
}
] | closed | false | {
"login": "",
"id": 0,
"node_id": "",
"avatar_url": "",
"gravatar_id": "",
"url": "",
"html_url": "",
"followers_url": "",
"following_url": "",
"gists_url": "",
"starred_url": "",
"subscriptions_url": "",
"organizations_url": "",
"repos_url": "",
"events_url": "",
"received_events_url":... | [] | null | [
"\n[](https://coveralls.io/builds/56501371)\n\nCoverage: 78.166% (-1.2%) from 79.414% when pulling **48a18d43ca7ecc62739976f4b0c0a8988de7f18b on dependabot/pip/scipy-1.10.0** into **0a6633446c7ab505e85acf4e0760eccd721bd94d on master**.\n",
"OK, I won't... | 2023-02-01T12:07:29 | 2023-02-03T17:48:07 | 2023-02-03T17:47:54Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Bumps [scipy](https://github.com/scipy/scipy) from 1.9.0 to 1.10.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a href="https://github.com/scipy/scipy/releases">scipy's releases</a>.</em></p>
<blockquote>
<h1>SciPy 1.10.0 Release Notes</h1>
<p>SciPy <code>1.10.0</code> is the culmination of <code>6<... | {
"login": "janosh",
"id": 30958850,
"node_id": "MDQ6VXNlcjMwOTU4ODUw",
"avatar_url": "https://avatars.githubusercontent.com/u/30958850?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/janosh",
"html_url": "https://github.com/janosh",
"followers_url": "https://api.github.com/users/janosh/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/2824/reactions",
"total_count": 0,
"+1": 0,
"-1": 0,
"laugh": 0,
"hooray": 0,
"confused": 0,
"heart": 0,
"rocket": 0,
"eyes": 0
} | https://api.github.com/repos/materialsproject/pymatgen/issues/2824/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/2824",
"html_url": "https://github.com/materialsproject/pymatgen/pull/2824",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/2824.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/2824.patch",
"merged_at... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.