mattersim/pyproject.toml at 625b17c634996a828891b932ef4ae0e5350a3bf0 · microsoft/mattersim · GitHub

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[build-system]
requires = [
    "Cython>=0.29.32",
    "numpy>=2.0.0",
    "setuptools>=45",
    "setuptools_scm",
    "wheel",
]
build-backend = "setuptools.build_meta"

[project]
name = "mattersim"
dynamic = ["version"]
description = "MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures."
authors = [
    { name = "Han Yang", email = "hanyang@microsoft.com" },
    { name = "Hongxia Hao", email = "hongxiahao@microsoft.com" },
    { name = "Jielan Li", email = "jielanli@microsoft.com" },
    { name = "Ziheng Lu", email = "zihenglu@microsoft.com" },
]
readme = "README.md"
requires-python = ">=3.10"
classifiers = [
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
]
dependencies = [
    "ase>=3.27.0",
    "azure-identity",
    "azure-storage-blob",
    "scikit-learn",
    "deprecated",
    "e3nn>=0.5.0",
    "atomate2",
    "emmet-core>=0.84; python_version >= '3.10'",
    "emmet-core<0.84; python_version < '3.10'",
    "loguru",
    "mp-api",
    "numpy>=2.0.0; python_version >= '3.10'",
    "numpy<2.0.0; python_version < '3.10'",
    "opt_einsum_fx",
    "pydantic>=2.9.2",
    "pymatgen",
    "seekpath",
    "phonopy",
    "torch-ema>=0.3",
    "torch>=2.6.0,<=2.8.0",
    "torch_geometric>=2.5.3",
    "torch_runstats>=0.2.0",
    "torchaudio>=2.2.0",
    "torchmetrics>=0.10.0",
    "torchvision>=0.17.0",
    "torch-scatter",
    "wandb",
]

[project.optional-dependencies]
dev = [
    "ipykernel",
    "ipython",
    "pre-commit",
    "pytest",
    "pytest-cov",
    "pytest-testmon",
]

docs = [
    "nbconvert",
    "nbsphinx",
    "recommonmark",
    "sphinx",
    "sphinx-autodoc-typehints",
    "sphinx-copybutton",
    "sphinx_book_theme",
]


[project.urls]
"Homepage" = "https://github.com/microsoft/mattersim"
"Bug Tracker" = "https://github.com/microsoft/mattersim/issues"

[tool.setuptools]
package-dir = { "" = "src" }

[tool.setuptools.packages.find]
where = ["src"]
include = ["mattersim", "mattersim.*"]

[tool.setuptools_scm]
version_scheme = "guess-next-dev"
local_scheme = "dirty-tag"

[tool.cibuildwheel]
# Limit the build to Python 3.10, 3.11, 3.12 and 3.13
build = "cp3{10,11,12,13}-*"
# Use manylinux2014 for Linux wheels
manylinux-x86_64-image = "manylinux2014"
# Skip PyPy and all Windows/macOS builds
skip = "pp*,*win*,*macos*"

[[tool.uv.index]]
name = "pyg-cpu"
url = "https://data.pyg.org/whl/torch-2.8.0+cpu.html"
format = "flat"
explicit = true

[[tool.uv.index]]
name = "pyg-cu128"
url = "https://data.pyg.org/whl/torch-2.8.0+cu128.html"
format = "flat"
explicit = true

[tool.uv.sources]
torch-scatter = [
    { index = "pyg-cu128", marker = "sys_platform == 'linux'" },
    { index = "pyg-cpu", marker = "sys_platform != 'linux'" },
]