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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools >= 42", "versioningit ~= 1.0", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "atomate2"
description = "atomate2 is a library of materials science workflows"
readme = "README.md"
keywords = ["high-throughput", "automated", "workflow", "dft", "vasp"]
license = { text = "modified BSD" }
authors = [{ name = "Alex Ganose", email = "alexganose@gmail.com" }]
dynamic = ["version"]
classifiers = [
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Development Status :: 5 - Production/Stable",
"Intended Audience :: Science/Research",
"Intended Audience :: System Administrators",
"Intended Audience :: Information Technology",
"Operating System :: OS Independent",
"Topic :: Other/Nonlisted Topic",
"Topic :: Scientific/Engineering",
]
requires-python = ">=3.8"
dependencies = [
"pymatgen>=2023.1.9",
"custodian>=2023.3.10",
"pydantic",
"monty",
"jobflow>=0.1.11",
"PyYAML",
"numpy",
"click",
"emmet-core>=0.51.11",
]
[project.optional-dependencies]
amset = ["amset>=0.4.15", "pydash"]
cclib = ["cclib"]
mp = ["mp-api>=0.27.5"]
phonons = ["phonopy>=1.10.8", "seekpath"]
lobster = ["lobsterpy"]
defects = ["pymatgen-analysis-defects>=2022.11.30", "dscribe>=1.2.0"]
docs = [
"numpydoc==1.5.0",
"ipython==8.13.1",
"FireWorks==2.0.3",
"autodoc_pydantic==1.8.0",
"jupyter-book==0.14.0",
"jsonschema[format]",
]
dev = ["pre-commit>=2.12.1"]
tests = ["pytest==7.3.1", "pytest-cov==4.0.0", "FireWorks==2.0.3"]
strict = [
"pydantic==1.10.7",
"pymatgen==2023.3.23",
"custodian==2023.3.10",
"monty==2023.4.10",
"jobflow==0.1.11",
"click==8.1.3",
"PyYAML==6.0",
"cclib==1.7.2",
"phonopy==2.18.0",
"seekpath==2.0.1",
"numpy",
"mp-api==0.30.10",
"dscribe==1.2.2",
"pymatgen-analysis-defects==2023.4.5",
"lobsterpy==0.2.9",
"emmet-core==0.52.1"
]
[project.scripts]
atm = "atomate2.cli:cli"
[project.urls]
homepage = "https://materialsproject.github.io/atomate2/"
repository = "https://github.com/materialsproject/atomate2"
documentation = "https://materialsproject.github.io/atomate2/"
changelog = "https://github.com/materialsproject/atomate2/blob/main/CHANGELOG.md"
[tool.setuptools.package-data]
atomate2 = ["py.typed"]
"atomate2.vasp.sets" = ["*.yaml"]
"atomate2.cp2k.sets" = ["*.yaml"]
"atomate2.vasp.schemas.calc_types" = ["*.yaml"]
"atomate2.cp2k.schemas.calc_types" = ["*.yaml"]
[tool.versioningit.vcs]
method = "git"
default-tag = "0.0.1"
[tool.flake8]
max-line-length = 88
max-doc-length = 88
select = "C, E, F, W, B"
extend-ignore = "E203, W503, E501, F401, RST21"
min-python-version = "3.8.0"
docstring-convention = "numpy"
rst-roles = "class, func, ref, obj"
[tool.mypy]
ignore_missing_imports = true
no_strict_optional = true
[tool.pytest.ini_options]
filterwarnings = [
"ignore:.*POTCAR.*:UserWarning",
"ignore:.*magmom.*:UserWarning",
"ignore:.*is not gzipped.*:UserWarning",
"ignore:.*input structure.*:UserWarning",
"ignore::DeprecationWarning",
]
[tool.coverage.run]
include = ["src/*"]
parallel = true
branch = true
[tool.coverage.paths]
source = ["src/"]
[tool.coverage.report]
skip_covered = true
show_missing = true
exclude_lines = [
'^\s*assert False(,|$)',
'if typing.TYPE_CHECKING:',
'^\s*@overload( |$)',
]
[tool.ruff]
target-version = "py38"
select = [
"B", # flake8-bugbear
"C4", # flake8-comprehensions
"D", # pydocstyle
"E", # pycodestyle
"F", # pyflakes
"I", # isort
"PLE", # pylint error
"PLW", # pylint warning
"Q", # flake8-quotes
"RUF", # Ruff-specific rules
"SIM", # flake8-simplify
"TID", # tidy imports
"UP", # pyupgrade
"W", # pycodestyle
"YTT", # flake8-2020
]
pydocstyle.convention = "numpy"
isort.known-first-party = ["atomate2"]
[tool.ruff.per-file-ignores]
"__init__.py" = ["F401"]
"**/tests/*" = ["D"]