-
Notifications
You must be signed in to change notification settings - Fork 153
/
Copy pathpyproject.toml
107 lines (97 loc) · 3.34 KB
/
pyproject.toml
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
[tool.black]
line-length = 100
include = '\.pyi?$'
exclude = '''
/(
\.git
| \.hg
| \.mypy_cache
| \.tox
| \.venv
| _build
| buck-out
| build
| dist
)/
'''
[tool.isort]
profile = "black"
line_length = 100
known_first_party = [
"mattergen",
]
[project]
name = "mattergen"
version = "1.0"
requires-python = ">= 3.10"
dependencies = [
"ase>=3.22.1",
"autopep8",
"cachetools",
"contextlib2",
"emmet-core>=0.84.2", # keep up-to-date together with pymatgen, atomate2
"fire", # see https://github.com/google/python-fire
"huggingface-hub",
"hydra-core==1.3.1",
"hydra-joblib-launcher==1.1.5",
"jupyterlab>=4.2.5",
"lmdb",
"matplotlib==3.8.4",
"matscipy>=0.7.0",
"mattersim>=1.1",
"monty==2024.7.30 ", # keep up-to-date together with pymatgen, atomate2
"notebook>=7.2.2",
"numpy<2.0", # pin numpy before breaking changes in 2.0
"omegaconf==2.3.0",
"pymatgen>=2024.6.4",
"pylint",
"pytest",
"pytorch-lightning==2.0.6",
"setuptools",
"SMACT",
"sympy>=1.11.1",
"torch==2.2.1+cu118; sys_platform == 'linux'",
"torchvision==0.17.1+cu118; sys_platform == 'linux'",
"torchaudio==2.2.1+cu118; sys_platform == 'linux'",
"torch==2.4.1; sys_platform == 'darwin'",
"torchvision==0.19.1; sys_platform == 'darwin'",
"torchaudio==2.4.1; sys_platform == 'darwin'",
"torch_cluster",
"torch_geometric>=2.5",
"torch_scatter",
"torch_sparse",
"tqdm",
"wandb>=0.10.33",
]
[tool.setuptools.packages.find]
include = ["mattergen*"]
[tool.uv.sources]
torch = { index = "pytorch_linux", marker = "sys_platform == 'linux'" }
torchvision = { index = "pytorch_linux", marker = "sys_platform == 'linux'" }
torchaudio = { index = "pytorch_linux", marker = "sys_platform == 'linux'" }
pyg-lib = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/pyg_lib-0.4.0%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/pyg_lib-0.4.0%2Bpt24-cp310-cp310-macosx_14_0_universal2.whl", marker = "sys_platform == 'darwin'" }
]
torch_cluster = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/torch_cluster-1.6.3%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/torch_cluster-1.6.3-cp310-cp310-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin'" }
]
torch_scatter = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/torch_scatter-2.1.2%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/torch_scatter-2.1.2-cp310-cp310-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin'" }
]
torch_sparse = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/torch_sparse-0.6.18%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/torch_sparse-0.6.18-cp310-cp310-macosx_11_0_universal2.whl", marker = "sys_platform == 'darwin'" }
]
[[tool.uv.index]]
name = "pytorch_linux"
url = "https://download.pytorch.org/whl/cu118"
explicit = true
[project.scripts]
mattergen-generate = "mattergen.scripts.generate:_main"
mattergen-train = "mattergen.scripts.run:mattergen_main"
mattergen-finetune = "mattergen.scripts.finetune:mattergen_finetune"
mattergen-evaluate = "mattergen.scripts.evaluate:_main"
csv-to-dataset = "mattergen.scripts.csv_to_dataset:main"