mattergen/pyproject.toml at main · microsoft/mattergen · GitHub

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[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 = "1.0.3"
requires-python = ">= 3.10"
description = "MatterGen is a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints."
readme = "README.md"
license = "MIT"
urls.repository = "https://github.com/microsoft/mattergen"
classifiers = [
  "Intended Audience :: Science/Research",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Physics",
]

dependencies = [
"ase<=3.25.0",
"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",
"seaborn>=0.13.2",  # for plotting
"setuptools<81",
"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",
]

[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"


[tool.setuptools.packages.find]
include = ["mattergen*"]

[tool.setuptools.package-data]
"*" = ["**.yaml", "**.csv", "**.pt", "**.json"]

[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


[build-system]
requires = ["setuptools <81"]
build-backend = "setuptools.build_meta"