pyproject.toml

[project]
name = "matcalc"
authors = [
    { name = "Runze Liu", email = "rul048@ucsd.edu" },
    { name = "Eliott Liu", email = "elliottliu17@gmail.com" },
    { name = "Ji Qi", email = "j1qi@ucsd.edu" },
    { name = "Shyue Ping Ong", email = "shyue@nus.edu.sg" },
    { name = "Tsz Wai Ko", email = "t1ko@ucsd.edu" },
]
description = "Calculators for materials properties from the potential energy surface."
readme = "README.md"
requires-python = ">=3.11"
keywords = [
    "AI",
    "deep learning",
    "force field",
    "graph",
    "interatomic potential",
    "machine learning",
    "materials",
    "property prediction",
    "science",
]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: BSD License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Information Analysis",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = [
    "ase>=3.26.0",
    "scikit-learn>=1.6.1",
    "pymatgen>=2026.3.23",
    "fsspec>=2025.3.0",
    "joblib>=1.4.2",
    "phonopy>=2.38.0",
    "phono3py>=3.15.0",
]
version = "0.4.5"

[project.optional-dependencies]
phonon = ["seekpath"]
benchmark = ["matminer>=0.9.3", "scipy<1.17"]
# ace = [
#     "pyace>=0.1.1",
# ]
# mace = [
#     "mace-torch>=0.3.12",
# ]
# deepmd = [
#     "deepmd-kit>=3.0.2",
# ]
# grace = [
#     "tensorpotential>=0.5.1",
# ]
maml = [
    "maml>=2025.4.3",
]
# orb = [
#     "orb-models>=0.4.2",
#     "pynanoflann>=0.10.0",
# ]
# sevennet = [
#     "sevenn>=0.10.4",
# ]
matgl = [
    "matgl>=2.1.1",
]
ci = [
    "setuptools<82",  # Required by maml which uses pkg_resources
    "codecov-cli>=10.3.0",
    "coverage>=7.7.1",
    "coveralls>=4.0.1",
    "ipython>=8.34.0",
    "jupyter>=1.1.1",
    "maml>=2025.4.3",
    "matgl>=2.1.1",
    "matminer>=0.9.3",
    "scipy<1.17",
    "mp-api>=0.45.3",
    "nbmake>=1.5.5",
    "pre-commit>=4.2.0",
    "pytest>=8.3.5",
    "pytest-cov>=6.0.0",
    "seekpath>=2.1.0",
]

[project.scripts]
matcalc = "matcalc._cli:main"

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

[tool.setuptools.package-data]
"matcalc" = ["elemental_refs/*.json.gz"]

[build-system]
requires = ["oldest-supported-numpy", "setuptools>=58.0.3,<82"]
build-backend = "setuptools.build_meta"

[dependency-groups]
dev = [
    "setuptools<82",  # Required by maml which uses pkg_resources
    "codecov-cli>=10.3.0",
    "coverage>=7.7.1",
    "coveralls>=4.0.1",
    "docutils>=0.21.2",
    "invoke>=2.2.0",
    "ipython>=8.34.0",
    "jupyter>=1.1.1",
    "maml>=2025.4.3",
    "matgl>=2.1.1",
    "matminer>=0.9.3",
    "scipy<1.17",
    "mp-api>=0.45.3",
    "nbmake>=1.5.5",
    "openai>=1.101.0",
    "pre-commit>=4.2.0",
    "pytest>=8.3.5",
    "pytest-cov>=6.0.0",
    "requests>=2.32.3",
    "seekpath>=2.1.0",
    "sphinx>=8.1.3",
    "sphinx-markdown-builder>=0.6.8",
    "sphinx-rtd-theme>=3.0.2",
]
lint = [
    "mypy>=1.15.0",
    "pyright>=1.1.398",
    "ruff>=0.11.2",
]
# test-models = [
#     "mace-torch>=0.3.12",
#     "nequip>=0.6.2",
#     "orb-models>=0.4.2",
#     "pynanoflann>=0.10.0",
#     "sevenn>=0.10.4",
#     "tensorpotential>=0.5.1",
# ]

[tool.uv]
conflicts = [
    [
      { extra = "mace" },
      { extra = "fairchem" },
      { extra = "mattersim" },
    ],
]
required-environments = [
    "sys_platform == 'linux'",
    "sys_platform == 'darwin' and platform_machine == 'x86_64'",
    "sys_platform == 'darwin' and platform_machine == 'arm64'",
]


[tool.ruff]
line-length = 120
extend-include = ["*.ipynb"]

[tool.ruff.lint]
select = ["ALL"]
ignore = [
    "ANN401",
    "COM812", # trailing comma missing
    "D205", # 1 blank line required between summary line and description
    "D212", # Multi-line docstring summary should start at the first line
    "EM101",
    "EM102",
    "ISC001",
    "PLR0913", # too many arguments
    "PLW0603", # Using the global statement to update variables is discouraged
    "PTH", # prefer Path to os.path
    "SIM105", # Use contextlib.suppress(OSError) instead of try-except-pass
    "TRY003",
    "PLC0415",
]
exclude = ["docs/conf.py"]
pydocstyle.convention = "google"
isort.required-imports = ["from __future__ import annotations"]

[tool.ruff.format]
docstring-code-format = true

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"tasks.py" = ["ANN", "D", "T203", "T201", "BLE001", "S"]
"tests/*" = ["D", "INP001", "N802", "N803", "PLR2004", "S101"]
"tests/test_cli.py" = ["S603", "S607"]

[tool.pytest.ini_options]
addopts = "--durations=30 --quiet -rXs --color=yes -p no:warnings"

[tool.mypy]
ignore_missing_imports = true
explicit_package_bases = true
no_implicit_optional = false
exclude = ['examples', 'tests']

[[tool.mypy.overrides]]
module = ["requests.*", "tabulate.*"]
ignore_missing_imports = true

[tool.codespell]
ignore-words-list = "mater,te,nd,Commun,ontop"
check-filenames = true

[tool.coverage.run]
relative_files = true

[tool.coverage.report]
exclude_lines = [
    "@deprecated",
    "def __repr__",
    "except PackageNotFoundError:",
    "except Exception:",
    "except:",
    "except FileNotFoundError:",
    "if 0:",
    "if TYPE_CHECKING:",
    "if typing.TYPE_CHECKING:",
    "if __name__ == .__main__.:",
    "if self.debug:",
    "if settings.DEBUG",
    "input",
    "pragma: no cover",
    "raise AssertionError",
    "raise NotImplementedError",
]

[tool.pyright]
reportMissingImports = false
reportPossiblyUnboundVariable = true
reportUnboundVariable = true
exclude = ["tests"]