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pyproject.toml
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pyproject.toml
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[project]
name = "matcalc"
authors = [
{ name = "Runze Liu", email = "[email protected]" },
{ name = "Eliott Liu", email = "[email protected]" },
{ name = "Janosh Riebesell", email = "[email protected]" },
{ name = "Ji Qi", email = "[email protected]" },
{ name = "Shyue Ping Ong", email = "[email protected]" },
{ name = "Tsz Wai Ko", email = "[email protected]" },
]
description = "Calculators for materials properties from the potential energy surface."
readme = "README.md"
requires-python = ">=3.9"
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 :: 3.10",
"Programming Language :: Python :: 3.11",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = ["ase>=3.23.0", "joblib", "phonopy", "pymatgen", "numpy<2.0.0"]
version = "0.0.4"
[project.optional-dependencies]
models = ["chgnet>=0.3.8", "mace-torch>=0.3.6", "matgl>=1.0.0", "sevenn>=0.9.3", "maml>=2024.6.13", "dgl<=2.1.0", "torch<=2.2.1"]
ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8", "coverage", "coveralls"]
phonon = ["seekpath"]
[tool.setuptools.packages.find]
where = ["src"]
include = ["matcalc", "matcalc.*"]
[build-system]
requires = ["oldest-supported-numpy", "setuptools>=58.0.3"]
build-backend = "setuptools.build_meta"
[tool.ruff]
target-version = "py39"
line-length = 120
extend-include = ["*.ipynb"]
[tool.ruff.lint]
select = ["ALL"]
ignore = [
"ANN101",
"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",
]
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"]
"tests/*" = ["D", "INP001", "N802", "N803", "PLR2004", "S101"]
[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"
check-filenames = true
[tool.coverage.run]
relative_files = true
[tool.coverage.report]
exclude_lines = [
"@deprecated",
"def __repr__",
"except PackageNotFoundError:",
"if 0:",
"if 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