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f15d29e | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 | # Copyright (c) Microsoft Corporation.
# Licensed under the MIT License.
"""Note that importing this module has two side effects:
1. It sets the environment variable `PROJECT_ROOT` to the root of the explorers project.
2. It registers a new resolver for OmegaConf, `eval`, which allows us to use `eval` in our config files.
"""
import os
from functools import lru_cache
from pathlib import Path
import torch
from omegaconf import OmegaConf
@lru_cache
def get_device() -> torch.device:
if torch.cuda.is_available():
return torch.device("cuda")
if torch.backends.mps.is_available():
return torch.device("mps")
return torch.device("cpu")
@lru_cache
def get_pyg_device() -> torch.device:
"""
Some operations of pyg don't work on MPS, so fall back to CPU.
"""
if torch.cuda.is_available():
return torch.device("cuda")
return torch.device("cpu")
MODELS_PROJECT_ROOT = Path(__file__).resolve().parents[2]
print(f"MODELS_PROJECT_ROOT: {MODELS_PROJECT_ROOT}")
# Set environment variable PROJECT_ROOT so that hydra / OmegaConf can access it.
os.environ.setdefault("PROJECT_ROOT", str(MODELS_PROJECT_ROOT)) # for hydra
DEFAULT_SAMPLING_CONFIG_PATH = MODELS_PROJECT_ROOT / "sampling_conf"
PROPERTY_SOURCE_IDS = [
"dft_mag_density",
"dft_bulk_modulus",
"dft_shear_modulus",
"energy_above_hull",
"formation_energy_per_atom",
"space_group",
"hhi_score",
"ml_bulk_modulus",
"chemical_system",
"dft_band_gap",
]
SELECTED_ATOMIC_NUMBERS = [
1,
3,
4,
5,
6,
7,
8,
9,
11,
12,
13,
14,
15,
16,
17,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
37,
38,
39,
40,
41,
42,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
]
MAX_ATOMIC_NUM = 100
# Set `eval` resolver
def try_eval(s):
"""This is a custom resolver for OmegaConf that allows us to use `eval` in our config files
with the syntax `${eval:'${foo} + ${bar}'}
See:
https://omegaconf.readthedocs.io/en/2.3_branch/how_to_guides.html#id1
"""
try:
return eval(s)
except Exception as e:
print(f"Calling eval on string {s} raised exception {e}")
raise
if not OmegaConf.has_resolver("eval"):
OmegaConf.register_new_resolver("eval", try_eval)
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