pyproject.toml

[build-system]
requires = [
    "Cython>=0.29.32",
    "numpy<2",
    "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 = ">=3.9"
classifiers = [
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
]
dependencies = [
    "ase>=3.23.0",
    "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",
    "opt_einsum_fx",
    "pydantic>=2.9.2",
    "pymatgen",
    "seekpath",
    "torch-ema>=0.3",
    "torch>=2.2.0",
    "torch_geometric>=2.5.3",
    "torch_runstats>=0.2.0",
    "torchaudio>=2.2.0",
    "torchmetrics>=0.10.0",
    "torchvision>=0.17.0",
]

[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 3.9
build = "cp39-*"
# Limit the build to manylinux
manylinux-x86_64-image = "manylinux2014"
# Include pure Python (none) wheels
skip = "pp*,cp3{6,7,8,10,11}-*,*win*,*macos*"