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/701 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/701/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/701/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/701/events | https://github.com/materialsproject/pymatgen/pull/701 | 236,403,085 | MDExOlB1bGxSZXF1ZXN0MTI1OTc1Mjgy | 701 | You can supply max bond distances to recognize dimensionality of NaCl | {
"login": "kmu",
"id": 3815357,
"node_id": "MDQ6VXNlcjM4MTUzNTc=",
"avatar_url": "https://avatars.githubusercontent.com/u/3815357?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/kmu",
"html_url": "https://github.com/kmu",
"followers_url": "https://api.github.com/users/kmu/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 | [
"Hi @kmu - thanks for this.\r\n\r\nNote that the original code should have allowed you to update the bond lengths by overriding the atomic radii via ```el_radius_updates```, but I forgot to pass the setting to a function. I just pushed a fix for that so that the setting works as intended.\r\n\r\nNote that your prop... | 2017-06-16T07:32:16 | 2017-06-18T23:54:56 | 2017-06-17T14:02:43Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* This PR extends the `get_dimensionality` method in `strucuture_analyzer.py`.
* Users can optionally pass max bond distances to correctly recognize the dimensionality of NaCl, which is problematic by default as commented in `get_dimensionality` by the original author.
* If the max bond distances are no... | {
"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/701/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/701/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/701",
"html_url": "https://github.com/materialsproject/pymatgen/pull/701",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/701.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/701.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/702 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/702/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/702/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/702/events | https://github.com/materialsproject/pymatgen/pull/702 | 237,404,311 | MDExOlB1bGxSZXF1ZXN0MTI2NjcyMDE2 | 702 | Sdynamics fix | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-06-21T03:23:13 | 2019-04-04T02:40:46 | 2017-06-21T03:30:10Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Adds selective dynamics parsing to Vasprun. This is necessary if one wants to accurately determine if the max force considered by the optimizer is below the target threshold.
* Vasprun now parses selective dynamics for structures in vasprun.xml
* Associated unittest | {
"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/702/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/702/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/702",
"html_url": "https://github.com/materialsproject/pymatgen/pull/702",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/702.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/702.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/703 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/703/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/703/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/703/events | https://github.com/materialsproject/pymatgen/pull/703 | 237,939,236 | MDExOlB1bGxSZXF1ZXN0MTI3MDYyMDA1 | 703 | Jhu kpoints | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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. Can you rename the jhu_kpoints to just jhu. Basically, the name of packages in ext will be just the name of the source. E.g., matproj, jhu, oqmd, aflow, ccdb, etc. The jhu module itself can provide kpoints, or whatever else they provide. "
] | 2017-06-22T18:51:01 | 2017-06-22T20:17:47 | 2017-06-22T20:17:47Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | # Summary
Revision of previous PR for JHU servlet k-point grids. See http://muellergroup.jhu.edu/K-Points.html. Also expands user_kpoints_settings functionality of sets.
* Adds JHU servlet interface into a new module ext.jhu_kpoints
* Allows user_kpoints_settings to be supplied a kpoints object directly if des... | {
"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/703/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/703/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/703",
"html_url": "https://github.com/materialsproject/pymatgen/pull/703",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/703.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/703.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/704 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/704/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/704/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/704/events | https://github.com/materialsproject/pymatgen/pull/704 | 237,994,112 | MDExOlB1bGxSZXF1ZXN0MTI3MTAyODYz | 704 | Bug fix for CifWriter with write_magmoms=True | {
"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... | [] | 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 unittest for this?",
"Thanks. Merged."
] | 2017-06-22T22:41:37 | 2017-06-23T02:22:28 | 2017-06-23T02:22:28Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Now handles float/list magmoms correctly in addition to Magmom class. | {
"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/704/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/704/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/704",
"html_url": "https://github.com/materialsproject/pymatgen/pull/704",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/704.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/704.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/705 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/705/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/705/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/705/events | https://github.com/materialsproject/pymatgen/pull/705 | 238,323,753 | MDExOlB1bGxSZXF1ZXN0MTI3MzMzNDgz | 705 | Jhu kpoints appveyor fix | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-06-24T15:28:48 | 2019-04-04T02:40:48 | 2017-06-24T16:08:42Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Should fix the appveyor test. Windows seems to have some issues with the temporary files and monty context manager, so I tried removing the context manager with monty.ScratchDir and that seemed to work. I'm not able to test in my environment yet (don't have Windows), but will set up for the future. | {
"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/705/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/705/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/705",
"html_url": "https://github.com/materialsproject/pymatgen/pull/705",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/705.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/705.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/706 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/706/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/706/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/706/events | https://github.com/materialsproject/pymatgen/issues/706 | 238,444,365 | MDU6SXNzdWUyMzg0NDQzNjU= | 706 | Can't copy or pickle pymatgen.io.vasp.inputs.Potcar instance | {
"login": "skasamatsu",
"id": 4555912,
"node_id": "MDQ6VXNlcjQ1NTU5MTI=",
"avatar_url": "https://avatars.githubusercontent.com/u/4555912?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/skasamatsu",
"html_url": "https://github.com/skasamatsu",
"followers_url": "https://api.github.com/users... | [] | 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. I fixed the class. Usually, we tend not to use pickle as it is highly prone to breakage. The preferred serialization in pymatgen is with json.",
"That was quick! And thank you for recommending json. Unfortunately, the reason I need it to be pickleable is because I want to use pymatgen with multiprocess Q... | 2017-06-26T05:26:26 | 2017-06-26T08:33:05 | 2017-06-26T06:20:53Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.>
## System
* Pymatgen version: 2017.6.8
* Python version: 2.7.13
* OS version: SUSE Linux Enterprise Server 11
## Summary
* Potcar instances cannot be copied or ... | {
"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/706/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/706/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/707 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/707/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/707/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/707/events | https://github.com/materialsproject/pymatgen/issues/707 | 239,035,231 | MDU6SXNzdWUyMzkwMzUyMzE= | 707 | LaTeX errors in BSPlotter and BSDosplotter | {
"login": "paulfons",
"id": 6129100,
"node_id": "MDQ6VXNlcjYxMjkxMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/6129100?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/paulfons",
"html_url": "https://github.com/paulfons",
"followers_url": "https://api.github.com/users/paulf... | [] | 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 discovered that this error occurred for an older opensuse version 42.1, I will upgrade to opensuse 42.2 to see if the error still exists and file a new issue if needed."
] | 2017-06-28T02:24:26 | 2017-06-28T03:30:24 | 2017-06-28T03:30:24Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} |
[Silicon_bandstructure.ipynb.zip](https://github.com/materialsproject/pymatgen/files/1107373/Silicon_bandstructure.ipynb.zip)
<When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.>
## System
* Pymatgen version: v2017.6.... | {
"login": "paulfons",
"id": 6129100,
"node_id": "MDQ6VXNlcjYxMjkxMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/6129100?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/paulfons",
"html_url": "https://github.com/paulfons",
"followers_url": "https://api.github.com/users/paulf... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/707/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/707/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/708 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/708/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/708/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/708/events | https://github.com/materialsproject/pymatgen/issues/708 | 239,467,957 | MDU6SXNzdWUyMzk0Njc5NTc= | 708 | anonymous fit and mapping for subsets of structures | {
"login": "yifeimichelle",
"id": 4400142,
"node_id": "MDQ6VXNlcjQ0MDAxNDI=",
"avatar_url": "https://avatars.githubusercontent.com/u/4400142?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/yifeimichelle",
"html_url": "https://github.com/yifeimichelle",
"followers_url": "https://api.github.... | [] | 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 | [
"@wmdrichards Can you comment on whether this can be done?",
"Seems like this issue has been defunct for many years. Closing.... Feel free to reopen if still valid."
] | 2017-06-29T12:50:35 | 2023-08-08T21:19:52 | 2023-08-08T21:19:52Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Feature Request
## System
* Pymatgen version: 2017.6.8
* Python version: 3.6.1
* OS version: Ubuntu 14.04 LTS
## Summary
* fit_anonymous(struct1, struct2) and get_all_anonymous_mappings(struct1, struct2) in the module pymatgen.analysis.structure_matcher do not allow for fitting a subset, as the equivalent... | {
"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/708/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/708/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/709 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/709/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/709/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/709/events | https://github.com/materialsproject/pymatgen/issues/709 | 239,854,005 | MDU6SXNzdWUyMzk4NTQwMDU= | 709 | Possible bug in Chgcar.write_file() | {
"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... | [] | 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 | [
"It is rare you want to write a Chgcar for VASP reading. The purpose of writefile is to generate volumetric data for reading by VESTA.",
"Admittedly a rare issue, but I encountered this today (it's a bit off-topic for this bug report, but I'm trying to find a suitable smaller file format so we can visualize CHGCA... | 2017-06-30T18:21:17 | 2017-07-29T02:48:28 | 2017-07-29T02:48:28Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: 2017.06.08
* Python version: 3.6.1
* OS version: macOS 10.12.5
## Summary
Reading a CHGCAR and then writing that same CHGCAR results in a CHGCAR that can not be read by VASP.
## Example code
Tested with an `MPStaticSet` and `mpr.get_structures('NaCl')[0]` as the input stru... | {
"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/709/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/709/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/710 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/710/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/710/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/710/events | https://github.com/materialsproject/pymatgen/issues/710 | 239,956,730 | MDU6SXNzdWUyMzk5NTY3MzA= | 710 | Inconsistencies in AnionCorrection | {
"login": "wmdrichards",
"id": 1108541,
"node_id": "MDQ6VXNlcjExMDg1NDE=",
"avatar_url": "https://avatars.githubusercontent.com/u/1108541?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/wmdrichards",
"html_url": "https://github.com/wmdrichards",
"followers_url": "https://api.github.com/us... | [
{
"id": 3576027,
"node_id": "MDU6TGFiZWwzNTc2MDI3",
"url": "https://api.github.com/repos/materialsproject/pymatgen/labels/critical",
"name": "critical",
"color": "e10c02",
"default": false,
"description": ""
},
{
"id": 19613987,
"node_id": "MDU6TGFiZWwxOTYxMzk4Nw==",
"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 | [
"I fixed it by adding oxide_type by default to the entry.data queried from MP. I retained the fallback to special formulas, but added a warning. \r\n\r\nAs for DB rebuild, this has to be done by @tschaume and @kristinpersson, and I strongly recommend an additional check in the build validators (@computron and Co.) ... | 2017-07-01T15:49:05 | 2017-07-01T23:39:40 | 2017-07-01T23:33:03Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | The application of the anion energy correction is extremely inconsistent when correct_peroxide=True, making it very difficult to tell what is going on.
The correction applied by AnionCorrection depends on whether or not a structure is present in the entry, and whether the oxide_type parameter is present. If neither ... | {
"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/710/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/710/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/711 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/711/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/711/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/711/events | https://github.com/materialsproject/pymatgen/issues/711 | 240,373,873 | MDU6SXNzdWUyNDAzNzM4NzM= | 711 | Error when compile docs | {
"login": "renpj",
"id": 11707719,
"node_id": "MDQ6VXNlcjExNzA3NzE5",
"avatar_url": "https://avatars.githubusercontent.com/u/11707719?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/renpj",
"html_url": "https://github.com/renpj",
"followers_url": "https://api.github.com/users/renpj/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 | [
"You have to compile pymatgen first before running the docs generation. In any case, all docs are available at pymatgen.org. There is really no need to build it yourself.",
"@shyuep Is there a offline version of docs? ",
"Hmmm.... I am happy to attach it. But is there a reason you need an offline version? \r\n[... | 2017-07-04T10:04:33 | 2017-07-05T03:37:36 | 2017-07-04T13:53:50Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: v2017.6.24
* Python version: 2.7.12
* OS version: Mint Linux 18.1
## Summary
* Error when compile docs by "make html"
## Error message
```
Running Sphinx v1.5.2
Exception occurred:
File "../pymatgen/util/coord_utils.py", line 11, in <module>
from . import coord_... | {
"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/711/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/711/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/712 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/712/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/712/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/712/events | https://github.com/materialsproject/pymatgen/pull/712 | 240,781,850 | MDExOlB1bGxSZXF1ZXN0MTI5MDU5Mzkw | 712 | Dev elastic | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [
"It's a Lebedev quadrature for integrating the Grüneisen tensor over the surface of a sphere.\r\n\r\nI generated it from quadpy.sphere.Lebedev, but wasn't able to use their integration tools directly because of the way I'm using numpy's einsum functionality. I figured just having the raw data for the default was b... | 2017-07-05T21:30:13 | 2019-04-04T02:40:53 | 2017-07-05T21:43:42Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## New TOEC functionality
This PR includes several updates to the elasticity package which extends many of the third and higher-order elastic constant functionality, in addition to refactoring several elements of prior functionality.
* Tensors
- Einstein summation is simplified with einsum_sequence, which en... | {
"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/712/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/712/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/712",
"html_url": "https://github.com/materialsproject/pymatgen/pull/712",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/712.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/712.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/713 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/713/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/713/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/713/events | https://github.com/materialsproject/pymatgen/pull/713 | 241,169,676 | MDExOlB1bGxSZXF1ZXN0MTI5MzM3NTM5 | 713 | add charge_balance_combos to Composition | {
"login": "computron",
"id": 986759,
"node_id": "MDQ6VXNlcjk4Njc1OQ==",
"avatar_url": "https://avatars.githubusercontent.com/u/986759?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/computron",
"html_url": "https://github.com/computron",
"followers_url": "https://api.github.com/users/comp... | [] | 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 | [
"Ok, so:\r\n\r\n1. Done\r\n2. Done\r\n3. As far as I can tell, this is the same thing as 2? i.e. target_charge. Let me know if not.\r\n4. This one is tricky. The way the algorithm works, you lose the history of how the balance was generated unless you really change everything about it. Note that you also can't rea... | 2017-07-07T06:29:14 | 2017-07-21T00:41:51 | 2017-07-21T00:41:51Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Adds a new feature to a composition to see if a possible charge-balanced solution can be found. Note that you don't need to assign oxidation states a priori - the algorithm will figure out whether the composition can possibly be charge balanced using either pymatgen common oxidation states or user-specifi... | {
"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/713/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/713/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/713",
"html_url": "https://github.com/materialsproject/pymatgen/pull/713",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/713.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/713.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/714 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/714/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/714/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/714/events | https://github.com/materialsproject/pymatgen/pull/714 | 241,411,177 | MDExOlB1bGxSZXF1ZXN0MTI5NTA5MjY0 | 714 | Minor reconfiguring of IEEE conversion and helper function for tensor mapping | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [
"Found an issue with symmetry reduction algorithm that I'd like to resolve before merging, so going to close for now.",
"Nevermind, issue I thought was in pymatgen code was elsewhere. This should be good to go."
] | 2017-07-08T00:31:02 | 2017-07-10T04:46:26 | 2017-07-10T04:46:26Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Reconfigures IEEE conversion to generate the rotation and explicitly convert the tensor separately, so structures can be set into the IEEE basis if desired (e. g. with a primitive cell). Also adds a function that's useful for looking up values in tensor-keyed dictionaries (like the ones generated in symm... | {
"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/714/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/714/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/714",
"html_url": "https://github.com/materialsproject/pymatgen/pull/714",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/714.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/714.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/715 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/715/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/715/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/715/events | https://github.com/materialsproject/pymatgen/pull/715 | 241,635,769 | MDExOlB1bGxSZXF1ZXN0MTI5NjI0Njkx | 715 | add chgcar_ref args to bader calculation | {
"login": "renpj",
"id": 11707719,
"node_id": "MDQ6VXNlcjExNzA3NzE5",
"avatar_url": "https://avatars.githubusercontent.com/u/11707719?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/renpj",
"html_url": "https://github.com/renpj",
"followers_url": "https://api.github.com/users/renpj/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 | [
"Pls add a unittest for the new functionality. Thanks.",
"Does this require manual construction of chgcar_ref? Might be better to have AECCAR arguments in pymatgen and calculate chgcar_ref internally.\r\n\r\nMost of the functionality necessary should be in `pymatgen.io.vasp.outputs.VolumetricData` and the `linear... | 2017-07-10T08:25:42 | 2017-07-12T15:49:49 | 2017-07-12T15:49:49Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | The CHGCAR files from the VASP only contain the valance charge density, which may give the wrong bader charge. This can be overcome by using:
> bader CHGCAR -ref CHGCAR_sum
where CHGCAR_sum is calculated by AECCAR0 + AECCAR2.
(See http://theory.cm.utexas.edu/henkelman/code/bader/ for more details.) | {
"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/715/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/715/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/715",
"html_url": "https://github.com/materialsproject/pymatgen/pull/715",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/715.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/715.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/716 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/716/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/716/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/716/events | https://github.com/materialsproject/pymatgen/issues/716 | 241,839,095 | MDU6SXNzdWUyNDE4MzkwOTU= | 716 | independentstrain not defined | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 | [
"see https://github.com/hackingmaterials/atomate/issues/133",
"That's a different issue",
"Sorry, my mistake :)"
] | 2017-07-10T20:33:23 | 2017-07-10T21:12:35 | 2017-07-10T21:12:35Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | * @montoyjh on line https://github.com/materialsproject/pymatgen/blob/master/pymatgen/analysis/elasticity/strain.py#L162 | {
"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/716/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/716/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/717 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/717/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/717/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/717/events | https://github.com/materialsproject/pymatgen/pull/717 | 241,845,437 | MDExOlB1bGxSZXF1ZXN0MTI5NzcxNTkw | 717 | Remove old function | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-07-10T20:54:56 | 2017-07-10T21:12:35 | 2017-07-10T21:12:35Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Deletes legacy as_strain_dict method. Should resolve #716 . | {
"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/717/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/717/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/717",
"html_url": "https://github.com/materialsproject/pymatgen/pull/717",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/717.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/717.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/718 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/718/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/718/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/718/events | https://github.com/materialsproject/pymatgen/pull/718 | 241,864,615 | MDExOlB1bGxSZXF1ZXN0MTI5NzgzMTc3 | 718 | Update of Specie | {
"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... | [] | 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 for now, the species and structure tests are passing fine, but I want to take a look at the failing Voronoi test ... (Update: all fixed)",
"I don't quite understand the purpose for this. Can you provide an example usage? My problem with this is that it is confusing if the same property can be part of bot... | 2017-07-10T21:58:55 | 2017-07-11T18:01:27 | 2017-07-11T17:51:58Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
All changes are backwards compatible/non-breaking.
**Change:** Oxidation state is now optional
**Motivation:** There's a difference between an oxidation state of 0 and `None`/unknown. Currently, if we want to assign a `spin` property and we do not know an oxidation state, we have to invent a fictious ... | {
"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/718/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/718/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/718",
"html_url": "https://github.com/materialsproject/pymatgen/pull/718",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/718.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/718.patch",
"merged_at": n... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/719 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/719/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/719/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/719/events | https://github.com/materialsproject/pymatgen/pull/719 | 241,891,582 | MDExOlB1bGxSZXF1ZXN0MTI5ODAyMjAw | 719 | Get latest version of pymatgen and move all changes to a new branch | {
"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 | [
"Pull request not ready to merge, please close. My apologies for the mistake."
] | 2017-07-11T00:42:16 | 2017-07-11T00:57:25 | 2017-07-11T00:48:33Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
<Short few sentences, and summary of the major changes in bullet
points>
* Feature 1
* Feature 2
* Fix 1
* Fix 2
## Additional dependencies introduced (if any)
<List all new dependencies needed. While adding dependencies that bring
significantly useful functionality is perfectly fine, addin... | {
"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/... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/719/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/719/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/719",
"html_url": "https://github.com/materialsproject/pymatgen/pull/719",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/719.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/719.patch",
"merged_at": n... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/720 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/720/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/720/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/720/events | https://github.com/materialsproject/pymatgen/pull/720 | 242,431,157 | MDExOlB1bGxSZXF1ZXN0MTMwMTc1NDc3 | 720 | PbsProAdapter compatible with zenobe cluster | {
"login": "gmatteo",
"id": 3811747,
"node_id": "MDQ6VXNlcjM4MTE3NDc=",
"avatar_url": "https://avatars.githubusercontent.com/u/3811747?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/gmatteo",
"html_url": "https://github.com/gmatteo",
"followers_url": "https://api.github.com/users/gmatteo/... | [] | 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 | [] | 2017-07-12T15:57:24 | 2017-07-12T15:58:42 | 2017-07-12T15:58:42Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* New method of XRDCalculator to plot xrd for multiple structures on the same figure
* New version of PbsPro adapter for zenobe
* Wrapper for fold2bloch
* Minor bugs fixed | {
"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/720/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/720/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/720",
"html_url": "https://github.com/materialsproject/pymatgen/pull/720",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/720.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/720.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/721 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/721/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/721/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/721/events | https://github.com/materialsproject/pymatgen/pull/721 | 242,579,575 | MDExOlB1bGxSZXF1ZXN0MTMwMjgyMzk5 | 721 | lammps_log parser update | {
"login": "wood-b",
"id": 11530209,
"node_id": "MDQ6VXNlcjExNTMwMjA5",
"avatar_url": "https://avatars.githubusercontent.com/u/11530209?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/wood-b",
"html_url": "https://github.com/wood-b",
"followers_url": "https://api.github.com/users/wood-b/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 | [
"There is a failing py27 test. https://circleci.com/gh/materialsproject/pymatgen/6476\r\nPls fix."
] | 2017-07-13T04:04:36 | 2017-07-13T13:43:37 | 2017-07-13T04:35:52Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
I added more fields to be parsed (simulation info and # of dangerous builds). Additionally, I changed the structure of thermo_data from a numpy array to a dictionary.
## TODO (if any)
We need to write a parser for the one and multi thermo_styles. At the moment only thermo_style custom is supported | {
"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/721/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/721/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/721",
"html_url": "https://github.com/materialsproject/pymatgen/pull/721",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/721.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/721.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/722 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/722/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/722/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/722/events | https://github.com/materialsproject/pymatgen/issues/722 | 242,801,445 | MDU6SXNzdWUyNDI4MDE0NDU= | 722 | `pymatgen.io.vasp.Vasprun` fails to parse `other_dielectric` | {
"login": "alchem0x2A",
"id": 6829706,
"node_id": "MDQ6VXNlcjY4Mjk3MDY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6829706?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/alchem0x2A",
"html_url": "https://github.com/alchem0x2A",
"followers_url": "https://api.github.com/users... | [] | 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 | [] | 2017-07-13T19:11:32 | 2017-07-14T00:14:37 | 2017-07-14T00:14:37Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | The class `Vasprun` fails to parse the `other_dielectric` for GW type vasprun.xml.
## System
* Pymatgen version: 2017.06.24
* Python version: 3.5.4
## Summary
* When parsing vasprun.xml with multiple dielectricfunction elements, it gives error of `KeyError: 'comment'`.
* Possibly due to line 448 in `outp... | {
"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/722/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/722/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/723 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/723/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/723/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/723/events | https://github.com/materialsproject/pymatgen/issues/723 | 243,055,416 | MDU6SXNzdWUyNDMwNTU0MTY= | 723 | SpagegroupAnalyzer.get_conventional_standard_structure(). | {
"login": "Djordje117",
"id": 13387824,
"node_id": "MDQ6VXNlcjEzMzg3ODI0",
"avatar_url": "https://avatars.githubusercontent.com/u/13387824?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/Djordje117",
"html_url": "https://github.com/Djordje117",
"followers_url": "https://api.github.com/use... | [] | 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 can't reproduce this error.\r\n\r\n```\r\nfrom pymatgen import Structure\r\nfrom pymatgen.symmetry.analyzer import SpacegroupAnalyzer\r\ns = Structure.from_file(\"POSCAR\")\r\na = SpacegroupAnalyzer(s, 0.1)\r\nss = a.get_conventional_standard_structure()\r\nss.to(filename=\"conv.cif\")\r\ns.to(filename=\"orig.ci... | 2017-07-14T17:08:08 | 2017-07-14T17:48:09 | 2017-07-14T17:48:09Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.>
## System
* Pymatgen version: 2017.7.4
* Python version: 2.7.13
* OS version: Linux
## Summary
When a Structure object of nicely layered material is passed to t... | {
"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/723/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/723/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/724 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/724/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/724/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/724/events | https://github.com/materialsproject/pymatgen/issues/724 | 243,184,032 | MDU6SXNzdWUyNDMxODQwMzI= | 724 | Bug: VASP INCAR option EINT not parsed as a list | {
"login": "andreaslinscheid",
"id": 11784858,
"node_id": "MDQ6VXNlcjExNzg0ODU4",
"avatar_url": "https://avatars.githubusercontent.com/u/11784858?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/andreaslinscheid",
"html_url": "https://github.com/andreaslinscheid",
"followers_url": "https://... | [] | 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 just fixed this. We do not know the comprehensive list of types. But it is strange that it is being parsed as a int type. Usually for unspecified types, the default goes to a string.",
"Thank you for this immediate response.\r\nLooking at the code, I guess unspecified types goes to a string unless they match ^... | 2017-07-15T16:08:41 | 2017-07-15T17:18:56 | 2017-07-15T16:16:49Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Dear pymatgen developers,
I am using Custodian with pymatgen to perform VASP STM runs.
Thank you for providing this well developed piece of software to the community.
The incar option "EINT" is not in the list of parameters specified in pymatgen/vasp/io/inputs.py so it gets parsed in line 817 as a signed int and i... | {
"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/724/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/724/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/725 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/725/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/725/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/725/events | https://github.com/materialsproject/pymatgen/pull/725 | 243,491,075 | MDExOlB1bGxSZXF1ZXN0MTMwOTI1MjM2 | 725 | Slight changes in StructureMotifInterstitial class | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [
"There are failing tests. And I am not clear why tet is renamed tetalt.",
"There are now variants of tetrahedral and octahedral order parameters (tetalt and octalt) that cannot become negative.",
"The current pull request should be successfully passing the tests. At least, the unit tests didn't make any trouble... | 2017-07-17T18:51:59 | 2017-07-18T16:52:37 | 2017-07-17T19:46:07Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | 1) Using new definitions of tetrahedral and octahedral order parameters now, which cannot become negative.
2) Added a function to obtain OP value associated with a given interstitial site. | {
"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/725/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/725/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/725",
"html_url": "https://github.com/materialsproject/pymatgen/pull/725",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/725.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/725.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/726 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/726/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/726/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/726/events | https://github.com/materialsproject/pymatgen/issues/726 | 243,900,054 | MDU6SXNzdWUyNDM5MDAwNTQ= | 726 | Hello guys | {
"login": "Francisenujekwu",
"id": 30256792,
"node_id": "MDQ6VXNlcjMwMjU2Nzky",
"avatar_url": "https://avatars.githubusercontent.com/u/30256792?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/Francisenujekwu",
"html_url": "https://github.com/Francisenujekwu",
"followers_url": "https://api... | [] | 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 | [] | 2017-07-19T01:52:02 | 2017-07-30T14:38:05 | 2017-07-30T14:38:05Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.>
## System
* Pymatgen version: <Write "branch_name" if it is development version.>
* Python version: <Only 2.7.* and 3.* supported.>
* OS version: <If you are writing W... | {
"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/726/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/726/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/727 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/727/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/727/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/727/events | https://github.com/materialsproject/pymatgen/pull/727 | 244,275,223 | MDExOlB1bGxSZXF1ZXN0MTMxNDkwNjQy | 727 | ingore pymatgen[matproj.snl] warning when use python3 | {
"login": "specter119",
"id": 8768524,
"node_id": "MDQ6VXNlcjg3Njg1MjQ=",
"avatar_url": "https://avatars.githubusercontent.com/u/8768524?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/specter119",
"html_url": "https://github.com/specter119",
"followers_url": "https://api.github.com/users... | [] | 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 | [] | 2017-07-20T07:55:14 | 2017-07-20T13:43:49 | 2017-07-20T13:43:49Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
ingore pymatgen[matproj.snl] warning when use python3 | {
"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/727/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/727/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/727",
"html_url": "https://github.com/materialsproject/pymatgen/pull/727",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/727.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/727.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/728 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/728/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/728/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/728/events | https://github.com/materialsproject/pymatgen/pull/728 | 244,533,966 | MDExOlB1bGxSZXF1ZXN0MTMxNjc3NjEy | 728 | Elastic module cleanup | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-07-21T00:37:42 | 2017-07-21T00:42:04 | 2017-07-21T00:42:04Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Cleanup and docstring editing in elasticity module
Minor changes in elasticity module, mostly to docstrings and formatting. | {
"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/728/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/728/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/728",
"html_url": "https://github.com/materialsproject/pymatgen/pull/728",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/728.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/728.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/729 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/729/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/729/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/729/events | https://github.com/materialsproject/pymatgen/issues/729 | 244,731,223 | MDU6SXNzdWUyNDQ3MzEyMjM= | 729 | Bug in Kpoints.automatic_density creates lattice symmetry breaking k mesh | {
"login": "andreaslinscheid",
"id": 11784858,
"node_id": "MDQ6VXNlcjExNzg0ODU4",
"avatar_url": "https://avatars.githubusercontent.com/u/11784858?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/andreaslinscheid",
"html_url": "https://github.com/andreaslinscheid",
"followers_url": "https://... | [] | 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 | [
"Can anybody confirm this or is there a misunderstanding on my end?",
"Thanks. I have implemented your fix and pushed the changes."
] | 2017-07-21T17:15:25 | 2017-08-10T02:48:11 | 2017-08-10T02:48:05Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Dear pymatgen developers,
I encountered the following problem:
For fcc Al, setting the k point density to 1000kpts/atom, I obtain the k mesh 10x10x9 which breaks the lattice symmetry. The POSCAR is from the materials project:
Al1
1.0
2.473329 0.000000 1.427977
0.824443 2.331877 1.427977
0.000000 0.000000 2.855... | {
"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/729/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/729/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/730 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/730/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/730/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/730/events | https://github.com/materialsproject/pymatgen/issues/730 | 244,885,437 | MDU6SXNzdWUyNDQ4ODU0Mzc= | 730 | Bug in parse_oxide Method | {
"login": "QiWen77",
"id": 22218737,
"node_id": "MDQ6VXNlcjIyMjE4NzM3",
"avatar_url": "https://avatars.githubusercontent.com/u/22218737?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/QiWen77",
"html_url": "https://github.com/QiWen77",
"followers_url": "https://api.github.com/users/QiWen7... | [] | 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 not a pymatgen bug. Pls post on the right Github Issues page. Thanks."
] | 2017-07-23T03:09:53 | 2017-07-23T03:56:25 | 2017-07-23T03:56:25Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | <When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.>
## System
* Pymatgen version: <Write "branch_name" if it is development version.>
* Python version: <Only 2.7.* and 3.* supported.>
* OS version: <If you are writing Win... | {
"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/730/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/730/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/731 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/731/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/731/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/731/events | https://github.com/materialsproject/pymatgen/pull/731 | 245,532,216 | MDExOlB1bGxSZXF1ZXN0MTMyMzc3MzAy | 731 | bug fix in lammps output.py | {
"login": "mike5603",
"id": 10424186,
"node_id": "MDQ6VXNlcjEwNDI0MTg2",
"avatar_url": "https://avatars.githubusercontent.com/u/10424186?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mike5603",
"html_url": "https://github.com/mike5603",
"followers_url": "https://api.github.com/users/mik... | [] | 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 | [] | 2017-07-25T20:53:54 | 2017-07-25T20:55:39 | 2017-07-25T20:55:38Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
<Short few sentences, and summary of the major changes in bullet
points>
* Feature 1
* Feature 2
* Fix 1
* Fix 2
## Additional dependencies introduced (if any)
<List all new dependencies needed. While adding dependencies that bring
significantly useful functionality is perfectly fine, addin... | {
"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/731/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/731/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/731",
"html_url": "https://github.com/materialsproject/pymatgen/pull/731",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/731.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/731.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/732 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/732/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/732/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/732/events | https://github.com/materialsproject/pymatgen/pull/732 | 245,533,201 | MDExOlB1bGxSZXF1ZXN0MTMyMzc4MDM5 | 732 | Make BoltztrapRunner MSONable | {
"login": "shyamd",
"id": 16827130,
"node_id": "MDQ6VXNlcjE2ODI3MTMw",
"avatar_url": "https://avatars.githubusercontent.com/u/16827130?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyamd",
"html_url": "https://github.com/shyamd",
"followers_url": "https://api.github.com/users/shyamd/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 | [
"Unittest pls..."
] | 2017-07-25T20:57:36 | 2017-07-26T20:09:38 | 2017-07-26T20:09:38Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Made BoltztrapRunner MSONable
Makes it easier to store and pass this object around. | {
"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/732/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/732/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/732",
"html_url": "https://github.com/materialsproject/pymatgen/pull/732",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/732.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/732.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/733 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/733/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/733/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/733/events | https://github.com/materialsproject/pymatgen/issues/733 | 245,612,777 | MDU6SXNzdWUyNDU2MTI3Nzc= | 733 | Trying to get in touch with people working on VASP. Please is anyone home | {
"login": "Francisenujekwu",
"id": 30256792,
"node_id": "MDQ6VXNlcjMwMjU2Nzky",
"avatar_url": "https://avatars.githubusercontent.com/u/30256792?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/Francisenujekwu",
"html_url": "https://github.com/Francisenujekwu",
"followers_url": "https://api... | [] | 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 not the forum. Pls do not spam us with this kind of posts."
] | 2017-07-26T05:48:05 | 2017-07-30T14:37:54 | 2017-07-30T14:37:35Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} |
Trying to get in touch with people working on VASP. Please is anyone home | {
"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/733/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/733/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/734 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/734/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/734/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/734/events | https://github.com/materialsproject/pymatgen/pull/734 | 245,736,386 | MDExOlB1bGxSZXF1ZXN0MTMyNTI2MDE4 | 734 | New functions in BoltztrapAnalyzer/Plotter and minor fixing | {
"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 | [
"There are failing tests related to the new functionality in travis. Pls fix before I merge.",
"There still seem to be failing tests because of the import of a defunct physical constants module.",
"yes exactly. I don't know why in my computer it works.\nAnyway, there a module that replace it?\nOr I have to get ... | 2017-07-26T14:13:59 | 2017-07-26T17:42:27 | 2017-07-26T17:42:27Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | - get_seebeck_eff_mass allows to calculate the seebeck effective mass
- get_complexity_factor allows to calculate the complexity factor
It is possible to calculate both quantities w.r.t. the chemical potential
or doping levels, for different temperatures.
The three diagonal components of the tensors or an average... | {
"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/734/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/734/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/734",
"html_url": "https://github.com/materialsproject/pymatgen/pull/734",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/734.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/734.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/735 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/735/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/735/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/735/events | https://github.com/materialsproject/pymatgen/pull/735 | 245,880,876 | MDExOlB1bGxSZXF1ZXN0MTMyNjM0MjI5 | 735 | Mvl slabset update | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-07-26T23:10:21 | 2017-07-26T23:15:20 | 2017-07-26T23:15:20Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Updates MVLSlabSet to support automatic dipole correction
* Adds a dipole correction to the slab incar params based on the center of mass for MVLSlabSet
* Updated unittest | {
"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/735/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/735/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/735",
"html_url": "https://github.com/materialsproject/pymatgen/pull/735",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/735.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/735.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/736 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/736/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/736/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/736/events | https://github.com/materialsproject/pymatgen/pull/736 | 245,887,125 | MDExOlB1bGxSZXF1ZXN0MTMyNjM4NzE1 | 736 | fix bug in MVLSlabSet init | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-07-26T23:48:47 | 2019-04-04T02:40:57 | 2017-07-27T00:13:42Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Sorry, failed to merge last commit. Should fix bug in CI tests. | {
"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/736/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/736/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/736",
"html_url": "https://github.com/materialsproject/pymatgen/pull/736",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/736.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/736.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/737 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/737/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/737/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/737/events | https://github.com/materialsproject/pymatgen/pull/737 | 245,955,241 | MDExOlB1bGxSZXF1ZXN0MTMyNjg2NjU4 | 737 | fix inversed oxidation state decoration from bader | {
"login": "adengz",
"id": 5439300,
"node_id": "MDQ6VXNlcjU0MzkzMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/5439300?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/adengz",
"html_url": "https://github.com/adengz",
"followers_url": "https://api.github.com/users/adengz/foll... | [] | 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 | [] | 2017-07-27T07:51:47 | 2017-07-27T13:10:07 | 2017-07-27T13:10:07Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Previously, the method used # of electrons as oxidation state, but the two should be opposite to each other.
| {
"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/737/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/737/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/737",
"html_url": "https://github.com/materialsproject/pymatgen/pull/737",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/737.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/737.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/738 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/738/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/738/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/738/events | https://github.com/materialsproject/pymatgen/issues/738 | 246,290,848 | MDU6SXNzdWUyNDYyOTA4NDg= | 738 | Design question regarding PointgroupAnalyzer | {
"login": "mcocdawc",
"id": 15892408,
"node_id": "MDQ6VXNlcjE1ODkyNDA4",
"avatar_url": "https://avatars.githubusercontent.com/u/15892408?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mcocdawc",
"html_url": "https://github.com/mcocdawc",
"followers_url": "https://api.github.com/users/mco... | [] | 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 | [
"The PointGroup in pymatgen.symmetry.groups are defined based on fractional coordinates and are for use in crystal structures. It is an idealized symmetry class.\r\n\r\nPointGroupOperations on the other hand are a series of operations that are determined on cartesian coordinates based on the detected symmetry opera... | 2017-07-28T09:12:05 | 2017-08-02T15:59:27 | 2017-07-28T12:48:14Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: '2017.7.21'
* Python version: 3.6.1
* OS version: Ubuntu 16.04 LTS
## Summary
``get_pointgroup`` returns a ``pymatgen.symmetry.analyzer.PointGroupOperations`` instance.
## Example code
I use fullerene as example molecule for the pointgroup analyzer [xyz-file here](ht... | {
"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/738/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/738/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/739 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/739/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/739/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/739/events | https://github.com/materialsproject/pymatgen/pull/739 | 246,494,376 | MDExOlB1bGxSZXF1ZXN0MTMzMDc3NDgw | 739 | Chgcar write_file 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... | [] | 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 | [] | 2017-07-29T02:48:16 | 2017-07-29T03:08:27 | 2017-07-29T03:08:27Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Chgcar.from_file(‘…’).write_file(‘…’) should no longer lose
information, stores any additional lines in a .data_aug dict associated with each VolumetricData contained inside a file. Now prints Fortran-style floats for easier visual comparison too.
Includes test. Closes #709
## Additional dependenci... | {
"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/739/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/739/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/739",
"html_url": "https://github.com/materialsproject/pymatgen/pull/739",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/739.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/739.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/740 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/740/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/740/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/740/events | https://github.com/materialsproject/pymatgen/pull/740 | 246,543,855 | MDExOlB1bGxSZXF1ZXN0MTMzMTA1NDcw | 740 | Bader update + tests for same | {
"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... | [] | 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 | [] | 2017-07-29T20:35:47 | 2017-07-29T21:01:45 | 2017-07-29T20:53:56Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* Can now automatically construct reference file from AECCAR0 and AECCAR2
* Can now calculate magnetic moments using Bader method
* Adds MSONable `BaderResult` to easily save results from Bader analysis
* Now detects version of `bader` binary, and warns if it's too old (there was previously a minor iss... | {
"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/740/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/740/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/740",
"html_url": "https://github.com/materialsproject/pymatgen/pull/740",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/740.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/740.patch",
"merged_at": n... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/741 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/741/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/741/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/741/events | https://github.com/materialsproject/pymatgen/pull/741 | 246,545,177 | MDExOlB1bGxSZXF1ZXN0MTMzMTA2MjU2 | 741 | Bader update + tests for same (v2) | {
"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... | [] | 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 | [
"Weird, this is passing on my local machine for both py27 and py36, but not in CI, issue is from:\r\n\r\n```\r\nTraceback (most recent call last):\r\n File \"/root/pymatgen/pymatgen/command_line/tests/test_bader_caller.py\", line 71, in test_automatic_runner\r\n self.assertEqual(bader_result.__dict__, summary_r... | 2017-07-29T21:05:28 | 2017-07-29T23:25:34 | 2017-07-29T22:47:57Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* Can now automatically construct reference file from AECCAR0 and AECCAR2
* Can now calculate magnetic moments using Bader method
* Adds MSONable `BaderResult` to easily save results from Bader analysis
* Now detects version of `bader` binary, and warns if it's too old (there was previously a minor iss... | {
"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/741/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/741/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/741",
"html_url": "https://github.com/materialsproject/pymatgen/pull/741",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/741.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/741.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/742 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/742/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/742/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/742/events | https://github.com/materialsproject/pymatgen/pull/742 | 246,560,123 | MDExOlB1bGxSZXF1ZXN0MTMzMTE0OTMw | 742 | (Wait for CI before merge) New tests for Bader caller | {
"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... | [] | 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 | [] | 2017-07-30T03:38:31 | 2017-07-30T03:46:15 | 2017-07-30T03:46:15Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* Updated tests for Bader caller | {
"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/742/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/742/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/742",
"html_url": "https://github.com/materialsproject/pymatgen/pull/742",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/742.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/742.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/743 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/743/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/743/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/743/events | https://github.com/materialsproject/pymatgen/issues/743 | 246,587,825 | MDU6SXNzdWUyNDY1ODc4MjU= | 743 | Overflow errors in elastic | {
"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... | [] | 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 | [
"Fixed via 52b3c05."
] | 2017-07-30T14:40:01 | 2018-12-17T16:58:42 | 2018-12-17T16:58:42Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: master
* Python version: 3.6.2
* OS version: Linux
## Summary
* Tests are showing overflow errors. Looking at the equations, it seems that there should be some special handling if t is very small.
```
/root/pymatgen/pymatgen/analysis/elasticity/elastic.py:644: RuntimeWarning: ... | {
"login": "shyamd",
"id": 16827130,
"node_id": "MDQ6VXNlcjE2ODI3MTMw",
"avatar_url": "https://avatars.githubusercontent.com/u/16827130?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyamd",
"html_url": "https://github.com/shyamd",
"followers_url": "https://api.github.com/users/shyamd/fo... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/743/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/743/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/744 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/744/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/744/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/744/events | https://github.com/materialsproject/pymatgen/pull/744 | 246,916,397 | MDExOlB1bGxSZXF1ZXN0MTMzMzYxMzI0 | 744 | (Wait for CI) Various magmom handling fixes, improvements for SOC calculations + tests | {
"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... | [] | 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 | [
"There seems to be *a lot* of test failures. As a general rule, changes to core classes (those in pymatgen.core) needs to be thought through very carefully. You can run the tests on your local machine to make sure they pass first). \r\n\r\nWhat is magmom supposed to be? A scalar or a vector?",
"Magmom's already i... | 2017-07-31T23:48:17 | 2017-08-01T02:57:59 | 2017-08-01T02:57:59Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
This touches a lot of files, so I'd like to wait for CI results before merging + read them carefully.
* `Outcar` now detects vector magmoms from SOC calculations (previously would only detect x component)
* `Chgcar` now properly handles charge density from SOC calculations
* for SOC calculations, ... | {
"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/744/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/744/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/744",
"html_url": "https://github.com/materialsproject/pymatgen/pull/744",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/744.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/744.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/745 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/745/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/745/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/745/events | https://github.com/materialsproject/pymatgen/issues/745 | 247,283,914 | MDU6SXNzdWUyNDcyODM5MTQ= | 745 | Error when using BSPlotter under python 3.6.2 | {
"login": "Hugo-Leung",
"id": 20005167,
"node_id": "MDQ6VXNlcjIwMDA1MTY3",
"avatar_url": "https://avatars.githubusercontent.com/u/20005167?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/Hugo-Leung",
"html_url": "https://github.com/Hugo-Leung",
"followers_url": "https://api.github.com/use... | [] | 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 this has been fixed in recent versions. Pls upgrade your pymatgen to 2017.7.21 and try again.",
"Closing this issue for now. Pls reopen if you still encounter the same issue in more recent versions."
] | 2017-08-02T06:16:00 | 2017-08-03T15:33:52 | 2017-08-03T15:33:52Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: <2017.06.08>
* Python version: <3.6.2>
* OS version: <SL7.3>
## Summary
I got an error when I try to plot the projected band structure
## Example code
```import matplotlib
matplotlib.use("pdf")
from pymatgen.io.vasp import BSVasprun
from pymatgen.electronic_structure.p... | {
"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/745/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/745/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/746 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/746/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/746/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/746/events | https://github.com/materialsproject/pymatgen/issues/746 | 247,440,912 | MDU6SXNzdWUyNDc0NDA5MTI= | 746 | ENH: Obtain symmetrised molecule from PointGroupAnalyzer | {
"login": "mcocdawc",
"id": 15892408,
"node_id": "MDQ6VXNlcjE1ODkyNDA4",
"avatar_url": "https://avatars.githubusercontent.com/u/15892408?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mcocdawc",
"html_url": "https://github.com/mcocdawc",
"followers_url": "https://api.github.com/users/mco... | [] | 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 | [] | 2017-08-02T16:03:56 | 2017-08-15T14:36:26 | 2017-08-15T14:36:26Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | This Issue exists just to avoid double work.
I plan to write a ``get_symmetrized`` method for the PointGroupAnalyzer class, to obtain the symmetrised molecule. | {
"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/746/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/746/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/747 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/747/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/747/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/747/events | https://github.com/materialsproject/pymatgen/pull/747 | 247,829,906 | MDExOlB1bGxSZXF1ZXN0MTM0MDM3Mzc2 | 747 | Support gzipped files for BaderAnalysis | {
"login": "adengz",
"id": 5439300,
"node_id": "MDQ6VXNlcjU0MzkzMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/5439300?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/adengz",
"html_url": "https://github.com/adengz",
"followers_url": "https://api.github.com/users/adengz/foll... | [] | 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 | [] | 2017-08-03T20:44:07 | 2017-08-03T20:57:37 | 2017-08-03T20:57:37Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
BaderAnalysis is able to process all input files if they are gzipped
## TODO (if any)
A classmethod similar to current `bader_analysis_from_path` to instantiate the class with given path | {
"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/747/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/747/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/747",
"html_url": "https://github.com/materialsproject/pymatgen/pull/747",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/747.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/747.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/748 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/748/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/748/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/748/events | https://github.com/materialsproject/pymatgen/pull/748 | 247,909,314 | MDExOlB1bGxSZXF1ZXN0MTM0MDk1MTY4 | 748 | `BaderAnalysis.from_path` | {
"login": "adengz",
"id": 5439300,
"node_id": "MDQ6VXNlcjU0MzkzMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/5439300?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/adengz",
"html_url": "https://github.com/adengz",
"followers_url": "https://api.github.com/users/adengz/foll... | [] | 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 | [] | 2017-08-04T05:51:48 | 2017-08-04T13:42:02 | 2017-08-04T13:42:02Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Added a Convenient constructor that takes in the path name of VASP run to perform Bader analysis.
## TODO (if any)
code cleanup in `bader_caller.py`, I'll leave this for @mkhorton to decide. | {
"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/748/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/748/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/748",
"html_url": "https://github.com/materialsproject/pymatgen/pull/748",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/748.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/748.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/749 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/749/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/749/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/749/events | https://github.com/materialsproject/pymatgen/pull/749 | 248,046,216 | MDExOlB1bGxSZXF1ZXN0MTM0MTk3NzQ2 | 749 | Refactor io.lammps | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 | [] | 2017-08-04T15:52:10 | 2017-08-04T17:37:23 | 2017-08-04T17:37:23Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* set input from templates instead of rigid key/values pairs
* forcefield data settings for atoms with custom labels
* updated packmolrunner: added capability to restore the site properties in the final packed system
* added input set = input+data
* more general dump/trajectory parsing
* made all cla... | {
"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/749/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/749/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/749",
"html_url": "https://github.com/materialsproject/pymatgen/pull/749",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/749.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/749.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/750 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/750/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/750/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/750/events | https://github.com/materialsproject/pymatgen/pull/750 | 248,277,267 | MDExOlB1bGxSZXF1ZXN0MTM0MzQzNzUx | 750 | Substrate analyzer refactor | {
"login": "shyamd",
"id": 16827130,
"node_id": "MDQ6VXNlcjE2ODI3MTMw",
"avatar_url": "https://avatars.githubusercontent.com/u/16827130?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyamd",
"html_url": "https://github.com/shyamd",
"followers_url": "https://api.github.com/users/shyamd/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 | [] | 2017-08-06T22:49:32 | 2017-08-06T23:07:34 | 2017-08-06T23:07:34Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Refactored the substrate analyzer code to be clearer and fixed some bugs along the way.
* ZSLGenerator now only implements the ZSL algorithm. It can be used for any sort of topological matching
* SubstrateAnalyzer takes on the brunt of generating different slabs of various miller indicies and feeding th... | {
"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/750/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/750/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/750",
"html_url": "https://github.com/materialsproject/pymatgen/pull/750",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/750.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/750.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/751 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/751/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/751/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/751/events | https://github.com/materialsproject/pymatgen/pull/751 | 248,443,946 | MDExOlB1bGxSZXF1ZXN0MTM0NDYyMzky | 751 | minor bug fix in lammspinput | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 | [] | 2017-08-07T15:17:14 | 2017-08-07T15:45:11 | 2017-08-07T15:45:11Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | * parsing issue
* added test | {
"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/751/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/751/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/751",
"html_url": "https://github.com/materialsproject/pymatgen/pull/751",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/751.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/751.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/752 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/752/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/752/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/752/events | https://github.com/materialsproject/pymatgen/pull/752 | 248,534,470 | MDExOlB1bGxSZXF1ZXN0MTM0NTI5MTA4 | 752 | Bug fixes in deformation and heat capacity | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-08-07T21:18:09 | 2017-08-07T21:22:52 | 2017-08-07T21:22:52Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Fixes to elastic tensor from deformation application and overflow errors in heat capacity.
* Deformation.apply_to_structure method was previously defined incorrectly in such a way that could cause large shear deformations to be incorrectly applied to structures. This is fixed and the unittests have be... | {
"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/752/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/752/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/752",
"html_url": "https://github.com/materialsproject/pymatgen/pull/752",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/752.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/752.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/753 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/753/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/753/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/753/events | https://github.com/materialsproject/pymatgen/pull/753 | 248,543,735 | MDExOlB1bGxSZXF1ZXN0MTM0NTM1OTg2 | 753 | Added unit tests & missing helper functions in point_defects.py | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [] | 2017-08-07T22:00:30 | 2017-08-07T22:04:30 | 2017-08-07T22:04:29Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 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/753/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/753/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/753",
"html_url": "https://github.com/materialsproject/pymatgen/pull/753",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/753.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/753.patch",
"merged_at": "... | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/754 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/754/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/754/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/754/events | https://github.com/materialsproject/pymatgen/issues/754 | 248,571,012 | MDU6SXNzdWUyNDg1NzEwMTI= | 754 | Possible error reading user_incar_settings in DictSet | {
"login": "iicurtis",
"id": 29741521,
"node_id": "MDQ6VXNlcjI5NzQxNTIx",
"avatar_url": "https://avatars.githubusercontent.com/u/29741521?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/iicurtis",
"html_url": "https://github.com/iicurtis",
"followers_url": "https://api.github.com/users/iic... | [] | 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 not quite sure what you are intending here. But the format of the LDAUU and LDAUJ is not correct. This is a dict of a dict. The right formation should be:\r\n\r\n```\r\n \"LDAUL\": {\"S\": {\"Sm\": 3}},\r\n \"LDAUU\": {\"S\": {\"Sm\": 7.1}}, \r\n \"LDAUJ\": {\"S\": {\"Sm\": 1.0}},\r\n```\r\n\r\nU val... | 2017-08-08T00:55:46 | 2017-08-08T03:01:50 | 2017-08-08T02:04:54Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: master
* Python version: 3.6.2
* OS version: Linux 4.12.4-1-ARCH
## Summary
* Passing `{'LDAU': True, 'LDAUU': {'S': 0.0, 'Sm': 1.0}} to MPStaticSet, the run crashes with KeyError("LDAUU")
* In pymatgen/io/vasp/sets.py: line 291:
```python
if isinstan... | {
"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/754/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/754/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/755 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/755/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/755/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/755/events | https://github.com/materialsproject/pymatgen/pull/755 | 248,586,900 | MDExOlB1bGxSZXF1ZXN0MTM0NTY2NzI1 | 755 | Fix for #754 | {
"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... | [] | 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 | [] | 2017-08-08T02:58:57 | 2017-08-08T03:02:40 | 2017-08-08T03:02:40Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | See issue page / commit message for details. | {
"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/755/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/755/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/755",
"html_url": "https://github.com/materialsproject/pymatgen/pull/755",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/755.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/755.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/756 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/756/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/756/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/756/events | https://github.com/materialsproject/pymatgen/pull/756 | 248,882,895 | MDExOlB1bGxSZXF1ZXN0MTM0Nzg2MTEx | 756 | Changed order parameter labels & added motif recognition function | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [] | 2017-08-09T00:18:07 | 2017-08-09T00:22:50 | 2017-08-09T00:22:50Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 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/756/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/756/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/756",
"html_url": "https://github.com/materialsproject/pymatgen/pull/756",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/756.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/756.patch",
"merged_at": "... | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/757 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/757/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/757/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/757/events | https://github.com/materialsproject/pymatgen/pull/757 | 249,225,007 | MDExOlB1bGxSZXF1ZXN0MTM1MDM2MDIz | 757 | MSONable Compatability | {
"login": "shyamd",
"id": 16827130,
"node_id": "MDQ6VXNlcjE2ODI3MTMw",
"avatar_url": "https://avatars.githubusercontent.com/u/16827130?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyamd",
"html_url": "https://github.com/shyamd",
"followers_url": "https://api.github.com/users/shyamd/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 | [] | 2017-08-10T03:47:13 | 2017-08-16T14:22:49 | 2017-08-16T14:22:49Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | This makes the compatibility objects MSONable and adds the appropriate test | {
"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/757/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/757/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/757",
"html_url": "https://github.com/materialsproject/pymatgen/pull/757",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/757.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/757.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/758 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/758/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/758/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/758/events | https://github.com/materialsproject/pymatgen/issues/758 | 249,312,467 | MDU6SXNzdWUyNDkzMTI0Njc= | 758 | Need add ruamel.yaml to matsci channel as dependency of pymatgen | {
"login": "specter119",
"id": 8768524,
"node_id": "MDQ6VXNlcjg3Njg1MjQ=",
"avatar_url": "https://avatars.githubusercontent.com/u/8768524?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/specter119",
"html_url": "https://github.com/specter119",
"followers_url": "https://api.github.com/users... | [] | 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 | [
"Done.",
"@shyuep Thanks!"
] | 2017-08-10T11:12:02 | 2017-08-10T14:21:51 | 2017-08-10T14:15:03Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: v2017.8.4
* Python version: 3.6
* OS version: windows
## Summary
pymatgen add ruamel.yaml>=0.15.6 to requirement in v2017.8.4.
But ruamel.yaml is named as ruamel_yaml in conda default channel, and its current version is 0.11.14.
It's better to include ruamel.yaml to matsci ch... | {
"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/758/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/758/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/759 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/759/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/759/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/759/events | https://github.com/materialsproject/pymatgen/pull/759 | 249,765,705 | MDExOlB1bGxSZXF1ZXN0MTM1NDMyNDI5 | 759 | Parsing charge densities for each atom | {
"login": "shyamd",
"id": 16827130,
"node_id": "MDQ6VXNlcjE2ODI3MTMw",
"avatar_url": "https://avatars.githubusercontent.com/u/16827130?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/shyamd",
"html_url": "https://github.com/shyamd",
"followers_url": "https://api.github.com/users/shyamd/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 | [] | 2017-08-11T22:51:03 | 2017-08-12T15:16:36 | 2017-08-12T15:16:36Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Added parsing of charge densities from Bader partitioned Chgcars
Cuts out extra 0's from the atomic charge densities to save space
| {
"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/759/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/759/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/759",
"html_url": "https://github.com/materialsproject/pymatgen/pull/759",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/759.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/759.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/760 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/760/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/760/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/760/events | https://github.com/materialsproject/pymatgen/pull/760 | 250,043,877 | MDExOlB1bGxSZXF1ZXN0MTM1NjA2NjQx | 760 | ENH: Implemented get_symmetrised_molecule + helper functions; Improved performance of generate_full_symmops | {
"login": "mcocdawc",
"id": 15892408,
"node_id": "MDQ6VXNlcjE1ODkyNDA4",
"avatar_url": "https://avatars.githubusercontent.com/u/15892408?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/mcocdawc",
"html_url": "https://github.com/mcocdawc",
"followers_url": "https://api.github.com/users/mco... | [] | 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! Do you mind adding a simple unittest? E.g., give it a slightly distorted methane molecule and symmetrize it.",
"The tests are not yet finished. I will finish them tomorrow",
"Tests are finished and I added some more functionality:\r\nAdded public function:\r\n``iterative_symmetrize`` applies ``PointGro... | 2017-08-14T14:15:08 | 2017-08-16T14:44:17 | 2017-08-15T14:36:26Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | # Summary
Closes materialsproject/pymatgen#746
New public functions:
* ``PointGroupAnalyzer.symmetrize_molecule``
* ``PointGroupAnalyzer.get_equivalent_atoms``
Changes in public functions:
* ``analyzer.cluster_sites`` now supports an optional boolean keyword argument ``give_only_index``, which defaults to ``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/760/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/760/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/760",
"html_url": "https://github.com/materialsproject/pymatgen/pull/760",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/760.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/760.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/761 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/761/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/761/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/761/events | https://github.com/materialsproject/pymatgen/pull/761 | 250,147,852 | MDExOlB1bGxSZXF1ZXN0MTM1NjgyMzYy | 761 | QuasiharmonicDebyeApprox: Consider anaharmonic contribution to Debye temperature. | {
"login": "bocklund",
"id": 7681751,
"node_id": "MDQ6VXNlcjc2ODE3NTE=",
"avatar_url": "https://avatars.githubusercontent.com/u/7681751?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/bocklund",
"html_url": "https://github.com/bocklund",
"followers_url": "https://api.github.com/users/bockl... | [] | 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 | [
"looks good, could you add a test with anharmonic_contribution=True?",
"also for backward compatibility set the default value for anharmonic_contribution to be False ",
"This is ready for another look",
":+1: "
] | 2017-08-14T20:41:13 | 2017-08-16T14:22:35 | 2017-08-16T14:22:35Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | The Debye temperature can have anharmonic contributions which can be calculated through the Gruneisen parameter.
This change implements the anharmonic contribution by default (can be turned off) with updates to documentation to reflect the change.
Previous tests were updated to reflect the anharmonic contribution... | {
"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/761/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/761/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/761",
"html_url": "https://github.com/materialsproject/pymatgen/pull/761",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/761.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/761.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/762 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/762/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/762/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/762/events | https://github.com/materialsproject/pymatgen/issues/762 | 250,369,614 | MDU6SXNzdWUyNTAzNjk2MTQ= | 762 | '@' operator not python2 compatible | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 just pushed a fix."
] | 2017-08-15T16:40:49 | 2017-08-15T17:02:01 | 2017-08-15T17:02:01Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | https://github.com/materialsproject/pymatgen/blob/48b7a8b390c02fe6d8fbee96f137dc0526502f76/pymatgen/symmetry/analyzer.py#L1375 | {
"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/762/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/762/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/763 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/763/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/763/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/763/events | https://github.com/materialsproject/pymatgen/pull/763 | 250,503,068 | MDExOlB1bGxSZXF1ZXN0MTM1OTM1NDU1 | 763 | Interface | {
"login": "yihanxiao92",
"id": 25351305,
"node_id": "MDQ6VXNlcjI1MzUxMzA1",
"avatar_url": "https://avatars.githubusercontent.com/u/25351305?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/yihanxiao92",
"html_url": "https://github.com/yihanxiao92",
"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 | [
"There are a lot of failing tests. Pls fix before I merge.",
"Dear Prof. Ong,\r\n\r\nThe errors in test files during the Travis CI build check all come from plot functions using matplotlib. I am not sure it is a failing test. Not only the newly_added \"test_interface_reactons.py\" suffered from the error, but als... | 2017-08-16T03:45:02 | 2017-09-01T21:42:58 | 2017-08-17T05:20:23Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Add interface_reactions.py and its test file to pymatgen/analysis library. This module does analysis for interfacial reactions between two reactants, and plots reaction energy vs. mixing ratio x. The "Interfacial reaction" web app on Materials Project website will use this module for calculations.
* Ge... | {
"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/763/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/763/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/763",
"html_url": "https://github.com/materialsproject/pymatgen/pull/763",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/763.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/763.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/764 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/764/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/764/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/764/events | https://github.com/materialsproject/pymatgen/pull/764 | 250,635,766 | MDExOlB1bGxSZXF1ZXN0MTM2MDMwODcx | 764 | lammps updates | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 | [] | 2017-08-16T13:55:18 | 2017-08-16T14:16:12 | 2017-08-16T14:16:12Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | * fix forcefield serialization: ensure it plays nicely with fireworks/pymongo
* minor fixes and updates in the lammps/packmol runners | {
"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/764/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/764/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/764",
"html_url": "https://github.com/materialsproject/pymatgen/pull/764",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/764.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/764.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/765 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/765/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/765/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/765/events | https://github.com/materialsproject/pymatgen/issues/765 | 250,716,458 | MDU6SXNzdWUyNTA3MTY0NTg= | 765 | LAMMPS io to be improved to support structures | {
"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... | [] | closed | false | {
"login": "chc273",
"id": 22353204,
"node_id": "MDQ6VXNlcjIyMzUzMjA0",
"avatar_url": "https://avatars.githubusercontent.com/u/22353204?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/chc273",
"html_url": "https://github.com/chc273",
"followers_url": "https://api.github.com/users/chc273/fo... | [
{
"login": "chc273",
"id": 22353204,
"node_id": "MDQ6VXNlcjIyMzUzMjA0",
"avatar_url": "https://avatars.githubusercontent.com/u/22353204?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/chc273",
"html_url": "https://github.com/chc273",
"followers_url": "https://api.github... | null | [] | 2017-08-16T18:22:33 | 2017-08-19T15:43:30 | 2017-08-19T15:43:30Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | LAMMPs io is primarily coded for molecules/polymers. Need to support periodic structures, e.g., for MD simulations and descriptor calculations. | {
"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/765/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/765/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/766 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/766/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/766/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/766/events | https://github.com/materialsproject/pymatgen/issues/766 | 250,717,057 | MDU6SXNzdWUyNTA3MTcwNTc= | 766 | Core spectra objects to be moved from pyxas to pymatgen | {
"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... | [] | 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 | [
"@czhengsci @shyamd @matk86 I have completely refactored the Spectrum object. See pymatgen.core.spectum for the core object. Then look at pymatgen.analysis.xas for the XANES subclass.\r\n\r\nHere are a few things I would like @czhengsci to follow-up on:\r\n\r\ni. Document EVERYTHING. You write code that has no doc... | 2017-08-16T18:24:41 | 2018-04-24T16:04:48 | 2018-04-24T16:04:48Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Pyxas spectra objects are general and usable by many others. These should be moved to pymatgen.analysis. In fact, consider integrating existing XRD and NMR spectra on same footing. Right now it is the Wild West. | {
"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/766/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/766/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/767 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/767/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/767/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/767/events | https://github.com/materialsproject/pymatgen/issues/767 | 250,717,447 | MDU6SXNzdWUyNTA3MTc0NDc= | 767 | Workfunction analysis | {
"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... | [] | 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 | [] | 2017-08-16T18:25:58 | 2023-08-08T21:20:03 | 2023-08-08T21:20:03Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | These should be made publicly available. @richardtran415 to take charge. | {
"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/767/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/767/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/768 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/768/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/768/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/768/events | https://github.com/materialsproject/pymatgen/issues/768 | 250,720,641 | MDU6SXNzdWUyNTA3MjA2NDE= | 768 | Feature request: Surface properties to MAPI | {
"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/... | [
{
"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"
}
] | 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 | [] | 2017-08-16T18:37:59 | 2023-08-08T21:20:13 | 2023-08-08T21:20:13Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Add recent data from:
Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K. A., & Ong, S. P. (2016). Data Descripter: Surface energies of elemental crystals. Scientific Data, 3(160080), 1–13. https://doi.org/10.1038/cgt.2016.38
to the Materials Project API and corresponding documentation to mapidoc... | {
"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/768/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/768/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/769 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/769/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/769/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/769/events | https://github.com/materialsproject/pymatgen/issues/769 | 250,724,292 | MDU6SXNzdWUyNTA3MjQyOTI= | 769 | Periodic heatmap | {
"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/... | [
{
"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"
}
] | 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 a good idea. But I am assigning this to @johnson1228 since he just implemented this for a paper.",
"+1 for this, almost implemented it myself ... will look forward to testing this",
"@johnson1228 Note that the heatmap should support empty values. E.g., people can provide a dict of {\"Li\": value, ..}. ... | 2017-08-16T18:50:28 | 2017-08-18T00:28:16 | 2017-08-18T00:28:16Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | New feature to util, a function to plot a publication quality periodic table with user input values for each table entry. The table will be a heatmap to easily discern some periodic trends related to a specific property eg surface energy, work function, Young's modulus etc. See:
Lejaeghere, K., Van Speybroeck, V., ... | {
"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/769/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/769/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/770 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/770/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/770/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/770/events | https://github.com/materialsproject/pymatgen/issues/770 | 250,728,992 | MDU6SXNzdWUyNTA3Mjg5OTI= | 770 | check for Laue symmetry | {
"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 | [
"Pls make sure to reference this issue in future pull requests and commits, and also to close the issue when done."
] | 2017-08-16T19:08:22 | 2017-08-17T17:53:46 | 2017-08-17T17:53:28Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Add simple method on SpacegroupAnalyzer to check if structure has Laue pointgroup symmetry.
@richardtran415 will handle this | {
"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/770/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/770/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/771 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/771/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/771/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/771/events | https://github.com/materialsproject/pymatgen/pull/771 | 250,795,901 | MDExOlB1bGxSZXF1ZXN0MTM2MTQ5MzU5 | 771 | updates to oxi_state_guesses and valence table | {
"login": "computron",
"id": 986759,
"node_id": "MDQ6VXNlcjk4Njc1OQ==",
"avatar_url": "https://avatars.githubusercontent.com/u/986759?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/computron",
"html_url": "https://github.com/computron",
"followers_url": "https://api.github.com/users/comp... | [] | 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 | [
"Tests not passing on py3. Pls fix.",
"\n[](https://coveralls.io/builds/12871204)\n\nChanges Unknown when pulling **28083a4750cff9828dd394f695b339ffd6ffeb14 on structure_analysis** into ** on master**.\n",
"\n[![Coverage Status](https://coveralls.io/... | 2017-08-17T00:15:01 | 2018-08-10T11:13:48 | 2017-08-17T03:14:44Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
This PR adds many new functionalities and improvements regarding oxidation states
* The periodic table "Element" class has a new attribute called icsd_oxidation_states. These are oxidation states found in ICSD that have at least 10 examples *and* at least 1% of entries for that element. I have found th... | {
"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/771/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/771/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/771",
"html_url": "https://github.com/materialsproject/pymatgen/pull/771",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/771.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/771.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/772 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/772/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/772/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/772/events | https://github.com/materialsproject/pymatgen/issues/772 | 250,809,366 | MDU6SXNzdWUyNTA4MDkzNjY= | 772 | A tiny problem in class Composition | {
"login": "YunxingZuo",
"id": 20294764,
"node_id": "MDQ6VXNlcjIwMjk0NzY0",
"avatar_url": "https://avatars.githubusercontent.com/u/20294764?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/YunxingZuo",
"html_url": "https://github.com/YunxingZuo",
"followers_url": "https://api.github.com/use... | [] | 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 | [
"The anon formula is ABCD4. Your regular expression is wrong. It should be ([A-Z][a-z]*)(\\d*)."
] | 2017-08-17T02:03:57 | 2017-08-17T03:05:46 | 2017-08-17T03:05:46Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.
## System
* Pymatgen version: 2017.8.14
* Python version: 3.6
* OS version: OSX 10.12.5
## Summary
According to the Jupyter Notebook about getting data from Materi... | {
"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/772/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/772/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/773 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/773/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/773/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/773/events | https://github.com/materialsproject/pymatgen/issues/773 | 250,837,742 | MDU6SXNzdWUyNTA4Mzc3NDI= | 773 | ReplaceSiteSpeciesTransform disordering map input fails | {
"login": "paulfons",
"id": 6129100,
"node_id": "MDQ6VXNlcjYxMjkxMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/6129100?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/paulfons",
"html_url": "https://github.com/paulfons",
"followers_url": "https://api.github.com/users/paulf... | [] | 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 | [
"The documentation here is wrong. ReplaceSiteSpecies only replaces a single site. The right syntax should be \r\n\r\n```\r\ntrans = ReplaceSiteSpeciesTransformation({0: {\"Li\": 0.5, \"Na\":0.5}})\r\ntrans.apply_transformation(s)\r\n```\r\n\r\nIn other words, the key needs to be a numerical index.\r\n\r\nUnless you... | 2017-08-17T06:02:33 | 2017-08-17T23:07:18 | 2017-08-17T14:08:21Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.
## System
* Pymatgen version: pymatgen-2017.8.16
* Python version: Python 2.7
* OS version: CentOS 7
## Summary
* The documentation for ReplaceSiteSpeciesTransform... | {
"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/773/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/773/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/774 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/774/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/774/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/774/events | https://github.com/materialsproject/pymatgen/issues/774 | 251,013,991 | MDU6SXNzdWUyNTEwMTM5OTE= | 774 | VaspInputSet should have user_potcar_settings | {
"login": "computron",
"id": 986759,
"node_id": "MDQ6VXNlcjk4Njc1OQ==",
"avatar_url": "https://avatars.githubusercontent.com/u/986759?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/computron",
"html_url": "https://github.com/computron",
"followers_url": "https://api.github.com/users/comp... | [
{
"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"
}
] | 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 | [] | 2017-08-17T17:20:02 | 2017-08-17T17:28:20 | 2017-08-17T17:28:20Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Similar to user_incar_settings and user_kpoints_settings, VaspInputSet should have user_potcar_settings.
See https://github.com/hackingmaterials/atomate/issues/146 for more details. | {
"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/774/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/774/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/775 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/775/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/775/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/775/events | https://github.com/materialsproject/pymatgen/pull/775 | 251,014,780 | MDExOlB1bGxSZXF1ZXN0MTM2MzEwMjMw | 775 | very simple change to SpacegroupAnalyzer, added is_laue(). | {
"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 | [] | 2017-08-17T17:23:10 | 2017-08-17T17:30:58 | 2017-08-17T17:30:58Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Added a simple method to SpaceGroupAnalyzer to check if a structure has Laue class symmetry (centrosymmetric). Also renamed symmetrize_slab() in the SlabGenerator class to nonstoichiometric_symmetrized_slab().
* added is_laue to SpaceGroupAnalyzer
* renamed symmetrize_slab() in the SlabGenerator class... | {
"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/775/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/775/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/775",
"html_url": "https://github.com/materialsproject/pymatgen/pull/775",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/775.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/775.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/776 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/776/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/776/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/776/events | https://github.com/materialsproject/pymatgen/pull/776 | 251,053,233 | MDExOlB1bGxSZXF1ZXN0MTM2MzM5MTM3 | 776 | Initialization of spectrum module | {
"login": "czhengsci",
"id": 7264656,
"node_id": "MDQ6VXNlcjcyNjQ2NTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/7264656?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/czhengsci",
"html_url": "https://github.com/czhengsci",
"followers_url": "https://api.github.com/users/cz... | [] | 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 | [
"Is this ready for merging or are you still working on it? The tests are failing. Also, Spectrum should be MSONAble, not XANES. That way, all subclasses of Spectrum are MSONAble.",
"Hi Shyue Ping, I fixed the code and make the Spectrum class MSONAble. All tests passed. I am working on the rest on the todo list no... | 2017-08-17T19:52:48 | 2017-08-25T15:50:02 | 2017-08-25T15:50:02Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Initial commit of pymatgen.analysis.spectra module
* Add Spectrum base abstract class
* Add Xanes class
* Add unittest for Xane | {
"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/776/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/776/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/776",
"html_url": "https://github.com/materialsproject/pymatgen/pull/776",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/776.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/776.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/777 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/777/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/777/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/777/events | https://github.com/materialsproject/pymatgen/pull/777 | 251,069,577 | MDExOlB1bGxSZXF1ZXN0MTM2MzUxNDEx | 777 | add read fermi contact shift | {
"login": "random-var-x",
"id": 6107838,
"node_id": "MDQ6VXNlcjYxMDc4Mzg=",
"avatar_url": "https://avatars.githubusercontent.com/u/6107838?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/random-var-x",
"html_url": "https://github.com/random-var-x",
"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 fine, but do not use a gzipped OUTCAR. Just a normal outcar. Git can handle file compression.",
"Also, paste here a sample output for the fermi contact shift data."
] | 2017-08-17T20:55:27 | 2017-08-21T16:48:21 | 2017-08-21T16:48:21Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Add read_fermi_contact_shift. (Currently Pymatgen can only do: read_chemical_shifts.)
| {
"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/777/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/777/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/777",
"html_url": "https://github.com/materialsproject/pymatgen/pull/777",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/777.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/777.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/778 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/778/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/778/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/778/events | https://github.com/materialsproject/pymatgen/pull/778 | 251,077,775 | MDExOlB1bGxSZXF1ZXN0MTM2MzU3NzM0 | 778 | Added local_env.py for near-neighbor finding | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [
"Great. Can you put deprecation messages on the relevant classes in structure_analyzer? Say they will be removed with pymatgen > 2018. ",
"Will do.",
"Maybe pymatgen > 2017 (so, in 2018)?",
"Ok... forgive my lack of precision. pmg >= 2018.",
"OK. :-)"
] | 2017-08-17T21:28:48 | 2017-08-17T22:05:30 | 2017-08-17T22:05:29Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | In the future, the OrderParameter class from structure_analyzer.py will be moved to this module under the proposed name LocalStructOrderParas to avoid confusion with order parameters in a more global materials science-related sense. Is that desirable, @shyuep? | {
"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/778/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/778/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/778",
"html_url": "https://github.com/materialsproject/pymatgen/pull/778",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/778.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/778.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/779 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/779/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/779/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/779/events | https://github.com/materialsproject/pymatgen/pull/779 | 251,085,967 | MDExOlB1bGxSZXF1ZXN0MTM2MzY0MDc3 | 779 | Added deprecation warnings. | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [] | 2017-08-17T22:06:24 | 2017-08-17T22:06:55 | 2017-08-17T22:06:55Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 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/779/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/779/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/779",
"html_url": "https://github.com/materialsproject/pymatgen/pull/779",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/779.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/779.patch",
"merged_at": "... | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/780 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/780/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/780/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/780/events | https://github.com/materialsproject/pymatgen/pull/780 | 251,091,166 | MDExOlB1bGxSZXF1ZXN0MTM2MzY3OTMw | 780 | Removed bug in local_env.py | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 cannot merge this. Pls pull the latest pymatgen master and merge properly first and commit.",
"Sorry."
] | 2017-08-17T22:34:04 | 2017-08-17T23:20:33 | 2017-08-17T23:19:25Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 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/780/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/780/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/780",
"html_url": "https://github.com/materialsproject/pymatgen/pull/780",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/780.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/780.patch",
"merged_at": "... | ||||
https://api.github.com/repos/materialsproject/pymatgen/issues/781 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/781/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/781/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/781/events | https://github.com/materialsproject/pymatgen/pull/781 | 251,104,897 | MDExOlB1bGxSZXF1ZXN0MTM2Mzc4MDk0 | 781 | minor bugfix | {
"login": "montoyjh",
"id": 6494516,
"node_id": "MDQ6VXNlcjY0OTQ1MTY=",
"avatar_url": "https://avatars.githubusercontent.com/u/6494516?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/montoyjh",
"html_url": "https://github.com/montoyjh",
"followers_url": "https://api.github.com/users/monto... | [] | 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 | [] | 2017-08-18T00:00:12 | 2017-08-18T00:01:03 | 2017-08-18T00:01:03Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Not sure why, but this import line has been causing problems for me. Doesn't appear to be used in the module. | {
"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/781/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/781/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/781",
"html_url": "https://github.com/materialsproject/pymatgen/pull/781",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/781.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/781.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/782 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/782/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/782/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/782/events | https://github.com/materialsproject/pymatgen/pull/782 | 251,105,282 | MDExOlB1bGxSZXF1ZXN0MTM2Mzc4MzQ5 | 782 | Static method that makes the periodic heatmap | {
"login": "johnson1228",
"id": 4379950,
"node_id": "MDQ6VXNlcjQzNzk5NTA=",
"avatar_url": "https://avatars.githubusercontent.com/u/4379950?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/johnson1228",
"html_url": "https://github.com/johnson1228",
"followers_url": "https://api.github.com/us... | [] | 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 | [] | 2017-08-18T00:02:43 | 2017-08-18T00:04:29 | 2017-08-18T00:04:29Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
New static method in Element class that plots periodic heatmap (credit to Richard Tran). This is to address Issue #769. | {
"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/782/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/782/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/782",
"html_url": "https://github.com/materialsproject/pymatgen/pull/782",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/782.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/782.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/783 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/783/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/783/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/783/events | https://github.com/materialsproject/pymatgen/pull/783 | 251,114,885 | MDExOlB1bGxSZXF1ZXN0MTM2Mzg0OTUw | 783 | Minor bugfix for periodic heatmap plotting | {
"login": "johnson1228",
"id": 4379950,
"node_id": "MDQ6VXNlcjQzNzk5NTA=",
"avatar_url": "https://avatars.githubusercontent.com/u/4379950?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/johnson1228",
"html_url": "https://github.com/johnson1228",
"followers_url": "https://api.github.com/us... | [] | 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 need to merge the master first. Right now, you are reintroducing the code in the periodic_table.py",
"Look at the files changed. THer should only be one file, but there are three."
] | 2017-08-18T01:19:52 | 2017-08-18T03:21:55 | 2017-08-18T03:21:55Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
This pull request fixes the bug when max_val becomes negative or min_val becomes positive. | {
"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/783/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/783/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/783",
"html_url": "https://github.com/materialsproject/pymatgen/pull/783",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/783.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/783.patch",
"merged_at": n... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/784 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/784/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/784/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/784/events | https://github.com/materialsproject/pymatgen/issues/784 | 251,118,746 | MDU6SXNzdWUyNTExMTg3NDY= | 784 | Query conventional unit cell with MPRester | {
"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 | [
"Hmmm... I think the query method might be able to do that. You need to check the mapidoc to see if the conventional structure is stored in one of the keys.",
"I see, OK, thank you for the info",
"Just checked the mapidoc, and there's a `cifs.conventional_standard` key that can give this, but no actual Structur... | 2017-08-18T01:53:50 | 2017-08-18T17:34:24 | 2017-08-18T06:14:18Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Is there a method in in MPRester that can return the conventional standard structure from Materials Project instead of just the primitive unit cell, I know the SpacegroupAnalyzer has such a tool for getting this structure, but I think it would be more convenient to just have a way to quickly get it from MPRester instea... | {
"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/... | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/issues/784/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/784/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/785 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/785/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/785/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/785/events | https://github.com/materialsproject/pymatgen/pull/785 | 251,129,830 | MDExOlB1bGxSZXF1ZXN0MTM2Mzk1Mjkz | 785 | add vasp input sets for BSE calc | {
"login": "zbwang",
"id": 8037294,
"node_id": "MDQ6VXNlcjgwMzcyOTQ=",
"avatar_url": "https://avatars.githubusercontent.com/u/8037294?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/zbwang",
"html_url": "https://github.com/zbwang",
"followers_url": "https://api.github.com/users/zbwang/foll... | [] | 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 | [
"@setten @hautierg @gmatteo @computron (this is a somewhat random list of people I think might be interested in this)\r\n\r\nPls note that I intend to delete the current pymatgen.io.vasp.GWvaspinputsets.py and the corresponding yaml. That file is extremely out of date, and also, there are methods in there which wri... | 2017-08-18T03:27:33 | 2017-08-18T20:20:52 | 2017-08-18T20:20:52Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
Add GW/BSE vasp input sets with the newest GW psp (PBE_54) as default. | {
"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/785/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/785/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/785",
"html_url": "https://github.com/materialsproject/pymatgen/pull/785",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/785.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/785.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/786 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/786/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/786/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/786/events | https://github.com/materialsproject/pymatgen/pull/786 | 251,131,297 | MDExOlB1bGxSZXF1ZXN0MTM2Mzk2MzA2 | 786 | Adding GB input set | {
"login": "Tinaatucsd",
"id": 22058433,
"node_id": "MDQ6VXNlcjIyMDU4NDMz",
"avatar_url": "https://avatars.githubusercontent.com/u/22058433?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/Tinaatucsd",
"html_url": "https://github.com/Tinaatucsd",
"followers_url": "https://api.github.com/use... | [] | 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 | [
"Note that there are failing tests. Instead of introducing a new Mo structure, I suggest you just change it to a Li structure instead since the POTCAR for Li is already available."
] | 2017-08-18T03:40:24 | 2017-08-18T12:51:19 | 2017-08-18T12:51:19Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | This is to address the issue #12 GB input set. | {
"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/786/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/786/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/786",
"html_url": "https://github.com/materialsproject/pymatgen/pull/786",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/786.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/786.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/787 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/787/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/787/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/787/events | https://github.com/materialsproject/pymatgen/pull/787 | 251,182,312 | MDExOlB1bGxSZXF1ZXN0MTM2NDMxODg3 | 787 | Added tag_surface_sites and surface_sites_equal | {
"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 | [
"@richardtran415 There are failing tests. Pls fix."
] | 2017-08-18T08:58:12 | 2017-08-19T10:45:03 | 2017-08-19T10:45:03Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
This pull request partially adresses issue #767
Added the tag_surface_sites and surface_sites_equal class methods to the Slab class. These methods will be useful later on for further analysis of surface properties such as work function and surface energy as well as finding viable adsorbate sites.
* Fe... | {
"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/787/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/787/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/787",
"html_url": "https://github.com/materialsproject/pymatgen/pull/787",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/787.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/787.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/788 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/788/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/788/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/788/events | https://github.com/materialsproject/pymatgen/issues/788 | 251,243,829 | MDU6SXNzdWUyNTEyNDM4Mjk= | 788 | missing imports + no unit tests? | {
"login": "computron",
"id": 986759,
"node_id": "MDQ6VXNlcjk4Njc1OQ==",
"avatar_url": "https://avatars.githubusercontent.com/u/986759?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/computron",
"html_url": "https://github.com/computron",
"followers_url": "https://api.github.com/users/comp... | [] | 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 | [
"@nisse3000 Pls fix. I think yu and Bharat were co-authors on this class? And pls add unittests.",
"Sorry, I forgot to put in the unit tests for the other neighbor-finding methods (i.e., the non-min_dist ones). Will come shortly.",
"@nisse3000 Is this resolved?",
"Yes, I'll issue a pull request shortly in whi... | 2017-08-18T13:23:13 | 2017-08-23T23:17:47 | 2017-08-23T23:17:47Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | There are multiple functions in
pymatgen.analysis.defects.point_defects
that seem to be missing key imports to work.
e.g.
pymatgen.analysis.defects.point_defects.get_okeeffe_params is missing BV_PARAMS
get_okeeffe_distance_prediction is missing math
I am pretty sure these functions are not even going be r... | {
"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/788/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/788/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/789 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/789/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/789/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/789/events | https://github.com/materialsproject/pymatgen/pull/789 | 251,297,109 | MDExOlB1bGxSZXF1ZXN0MTM2NTE4NDkw | 789 | io.lammps updates | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 want to discuss this code. @chc273 is supposed to implement the Structure version. In general, I don't understand why LAMMPSData needs to take in molecules. It should just take in a structure and have a static method that takes in a molecule with box sizes. As far as I can tell, the LAMMPS input file is also per... | 2017-08-18T16:32:30 | 2017-08-18T22:17:54 | 2017-08-18T22:17:54Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | * added more general lammps data file parser
* enable data file generation for periodic structures. fixes issue #765
* added from_structure method to inputset
* tests for all new additions
| {
"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/789/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/789/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/789",
"html_url": "https://github.com/materialsproject/pymatgen/pull/789",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/789.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/789.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/790 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/790/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/790/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/790/events | https://github.com/materialsproject/pymatgen/pull/790 | 251,325,237 | MDExOlB1bGxSZXF1ZXN0MTM2NTM5NDQ1 | 790 | Cleaned-up point_defects.py and local_env.py | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [] | 2017-08-18T18:34:23 | 2017-08-18T18:42:29 | 2017-08-18T18:42:29Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | - Added deprecation warning to ValenceIonicRadiusEvaluator in point_defects.py (is now also in local_env.py where it belongs most naturally in my opinion).
- Got entirely rid of get_neighbors_of_site_with_index because we have now the NearNeighbors class in local_env.py. Therefore, also moved the O'Keeffe helper fun... | {
"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/790/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/790/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/790",
"html_url": "https://github.com/materialsproject/pymatgen/pull/790",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/790.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/790.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/791 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/791/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/791/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/791/events | https://github.com/materialsproject/pymatgen/pull/791 | 251,349,066 | MDExOlB1bGxSZXF1ZXN0MTM2NTU3MzUy | 791 | Reinserted high-level neighbor-finding function | {
"login": "nisse3000",
"id": 11105218,
"node_id": "MDQ6VXNlcjExMTA1MjE4",
"avatar_url": "https://avatars.githubusercontent.com/u/11105218?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/nisse3000",
"html_url": "https://github.com/nisse3000",
"followers_url": "https://api.github.com/users/... | [] | 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 | [] | 2017-08-18T20:21:10 | 2017-08-18T21:01:17 | 2017-08-18T21:01:17Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Because it is used in both pymatgen and matminer. | {
"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/791/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/791/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/791",
"html_url": "https://github.com/materialsproject/pymatgen/pull/791",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/791.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/791.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/792 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/792/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/792/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/792/events | https://github.com/materialsproject/pymatgen/pull/792 | 251,354,591 | MDExOlB1bGxSZXF1ZXN0MTM2NTYxNDI5 | 792 | Add LMPData class to convert a pymatgen structure into a charge-type lammps input data. | {
"login": "chc273",
"id": 22353204,
"node_id": "MDQ6VXNlcjIyMzUzMjA0",
"avatar_url": "https://avatars.githubusercontent.com/u/22353204?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/chc273",
"html_url": "https://github.com/chc273",
"followers_url": "https://api.github.com/users/chc273/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 | [
"other than setting the charge = oxidation state i dont see the new LMDdata class doing anything different from LammpsData",
"The old version idd not support non-orthogonal cells. Since the new one that you pushed today did, I have deleted the new LMPData."
] | 2017-08-18T20:46:15 | 2017-08-19T03:28:40 | 2017-08-18T21:01:04Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
* Read periodic pymatgen structure and convert it to lammps data
* The cell box size is calculated from pymatgen structure
* Enable non-orthogonal cells
## TODO (if any)
LMPData supports only the specific "atom_type charge" lammps input data and are for crystal structures. It perhaps can be merge... | {
"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/792/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/792/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/792",
"html_url": "https://github.com/materialsproject/pymatgen/pull/792",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/792.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/792.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/793 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/793/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/793/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/793/events | https://github.com/materialsproject/pymatgen/pull/793 | 251,386,349 | MDExOlB1bGxSZXF1ZXN0MTM2NTg0NzYw | 793 | Add Haven ratio-related attributes to DiffusionAnalyzer | {
"login": "johnson1228",
"id": 4379950,
"node_id": "MDQ6VXNlcjQzNzk5NTA=",
"avatar_url": "https://avatars.githubusercontent.com/u/4379950?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/johnson1228",
"html_url": "https://github.com/johnson1228",
"followers_url": "https://api.github.com/us... | [] | 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 | [] | 2017-08-19T00:17:17 | 2017-08-19T00:18:35 | 2017-08-19T00:18:35Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
- Add Haven ratio, charge diffusivity, etc. as new attributes in DiffusionAnalyzer.
- Add unittests for the new additions (for both NpT and NVT simulations).
- Minor bugfix in periodic heatmap (when vmin = vmax). | {
"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/793/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/793/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/793",
"html_url": "https://github.com/materialsproject/pymatgen/pull/793",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/793.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/793.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/794 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/794/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/794/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/794/events | https://github.com/materialsproject/pymatgen/pull/794 | 251,457,512 | MDExOlB1bGxSZXF1ZXN0MTM2NjI1ODU1 | 794 | Implement set_charge for structure | {
"login": "adengz",
"id": 5439300,
"node_id": "MDQ6VXNlcjU0MzkzMDA=",
"avatar_url": "https://avatars.githubusercontent.com/u/5439300?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/adengz",
"html_url": "https://github.com/adengz",
"followers_url": "https://api.github.com/users/adengz/foll... | [] | 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 | [] | 2017-08-20T00:15:07 | 2017-08-20T00:16:16 | 2017-08-20T00:16:16Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
`LammpsData` now supports charged structure from oxidation states. | {
"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/794/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/794/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/794",
"html_url": "https://github.com/materialsproject/pymatgen/pull/794",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/794.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/794.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/795 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/795/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/795/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/795/events | https://github.com/materialsproject/pymatgen/issues/795 | 251,503,727 | MDU6SXNzdWUyNTE1MDM3Mjc= | 795 | BSPlotterProjected does not work | {
"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... | [] | 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 have nothing to do with this. I coded BSDOSPlotter only. I'm happy to support the plotter I wrote but that does not put me on the hook for fixing previous plotting codes that I had no hand in writing (and frankly never use).\r\n\r\nHonestly pymatgen should just encourage use of BSDOSPlotter...",
"@computron Ok... | 2017-08-20T17:51:38 | 2017-08-24T14:57:13 | 2017-08-23T15:59:24Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## System
* Pymatgen version: master
* Python version: 3.6.2
* OS version: Mac
## Summary
* @hautierg @computron Basically, a simple supply of the BSPlotterProjected, especially the get_projected_plots_dots_patom_pmorb generates errors. E.g.,
```
ERROR: test_methods (__main__.BSPlotterProjectedTest)
---... | {
"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/795/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/795/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/796 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/796/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/796/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/796/events | https://github.com/materialsproject/pymatgen/pull/796 | 251,716,954 | MDExOlB1bGxSZXF1ZXN0MTM2ODAyOTcy | 796 | read_fermi_contact_shift | {
"login": "random-var-x",
"id": 6107838,
"node_id": "MDQ6VXNlcjYxMDc4Mzg=",
"avatar_url": "https://avatars.githubusercontent.com/u/6107838?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/random-var-x",
"html_url": "https://github.com/random-var-x",
"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 | [] | 2017-08-21T16:55:47 | 2017-08-21T16:56:56 | 2017-08-21T16:56:56Z | NONE | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | add read_fermi_contact_shift with example output and change to Li2O OUTCAR | {
"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/796/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/796/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/796",
"html_url": "https://github.com/materialsproject/pymatgen/pull/796",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/796.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/796.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/797 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/797/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/797/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/797/events | https://github.com/materialsproject/pymatgen/pull/797 | 252,035,563 | MDExOlB1bGxSZXF1ZXN0MTM3MDM5MTc4 | 797 | dos is optional in BSDOSPlotter. Pertains to #795 | {
"login": "computron",
"id": 986759,
"node_id": "MDQ6VXNlcjk4Njc1OQ==",
"avatar_url": "https://avatars.githubusercontent.com/u/986759?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/computron",
"html_url": "https://github.com/computron",
"followers_url": "https://api.github.com/users/comp... | [] | 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 | [] | 2017-08-22T17:41:20 | 2017-08-22T18:07:46 | 2017-08-22T18:07:46Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | ## Summary
BSDOSPlotter now has dos as an optional (instead of required) parameter. See Issue #795
## Additional dependencies introduced (if any)
none
## TODO (if any)
none | {
"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/797/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/797/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/797",
"html_url": "https://github.com/materialsproject/pymatgen/pull/797",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/797.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/797.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/798 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/798/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/798/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/798/events | https://github.com/materialsproject/pymatgen/pull/798 | 252,289,966 | MDExOlB1bGxSZXF1ZXN0MTM3MjIzMjY4 | 798 | minor io.lammps updates | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 will merge first. But I will make some changes."
] | 2017-08-23T13:49:06 | 2017-08-23T14:31:48 | 2017-08-23T14:10:57Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | * some code simplifications and cleanup | {
"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/798/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/798/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/798",
"html_url": "https://github.com/materialsproject/pymatgen/pull/798",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/798.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/798.patch",
"merged_at": "... | |||
https://api.github.com/repos/materialsproject/pymatgen/issues/799 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/799/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/799/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/799/events | https://github.com/materialsproject/pymatgen/issues/799 | 252,330,134 | MDU6SXNzdWUyNTIzMzAxMzQ= | 799 | Missing unit tests for LammpsForceFieldData | {
"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... | [] | 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 | [
"test_forcefield_data.py has LammpsForceFieldData tests",
"Ok. Can you move these to test_data? The idea here is for test_*name* to correspond to the tests for *name*.py module. That way, people don't need to think that they need to find another test file to ensure the module works."
] | 2017-08-23T15:47:13 | 2017-08-23T17:42:39 | 2017-08-23T17:42:39Z | MEMBER | {
"total": 0,
"completed": 0,
"percent_completed": 0
} | Right now, there is no test for LammpsForceFieldData in test_data.py. This caused changes to LammpsData, which is the subclass to break unittests in sets.py, but not break tests in test_data.py.
A basic test should be implemented for LammpsForceFieldData to ensure that refactoring change errors get caught in a granu... | {
"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/799/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/799/timeline | null | completed | false | false | {
"url": "",
"html_url": "",
"diff_url": "",
"patch_url": "",
"merged_at": ""
} | ||
https://api.github.com/repos/materialsproject/pymatgen/issues/800 | https://api.github.com/repos/materialsproject/pymatgen | https://api.github.com/repos/materialsproject/pymatgen/issues/800/labels{/name} | https://api.github.com/repos/materialsproject/pymatgen/issues/800/comments | https://api.github.com/repos/materialsproject/pymatgen/issues/800/events | https://github.com/materialsproject/pymatgen/pull/800 | 252,336,142 | MDExOlB1bGxSZXF1ZXN0MTM3MjU4MDg2 | 800 | refactor lammps test modules | {
"login": "matk86",
"id": 8696276,
"node_id": "MDQ6VXNlcjg2OTYyNzY=",
"avatar_url": "https://avatars.githubusercontent.com/u/8696276?v=4",
"gravatar_id": "",
"url": "https://api.github.com/users/matk86",
"html_url": "https://github.com/matk86",
"followers_url": "https://api.github.com/users/matk86/foll... | [] | 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 the quick update."
] | 2017-08-23T16:05:39 | 2017-08-23T16:19:21 | 2017-08-23T16:18:02Z | CONTRIBUTOR | {
"total": 0,
"completed": 0,
"percent_completed": 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/800/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/800/timeline | null | true | false | {
"url": "https://api.github.com/repos/materialsproject/pymatgen/pulls/800",
"html_url": "https://github.com/materialsproject/pymatgen/pull/800",
"diff_url": "https://github.com/materialsproject/pymatgen/pull/800.diff",
"patch_url": "https://github.com/materialsproject/pymatgen/pull/800.patch",
"merged_at": "... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.