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pyproject.toml
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[build-system]
requires = ["setuptools >= 42", "versioningit ~= 1.0"]
build-backend = "setuptools.build_meta"
[project]
name = "quacc"
description="A platform to enable high-throughput, database-driven quantum chemistry and computational materials science"
version = "0.2.3"
readme = "README.md"
license = { text = "BSD-3" }
authors = [{ name = "Andrew S. Rosen", email = "[email protected]" }]
maintainers = [{ name = "Andrew S. Rosen", email = "[email protected]" }]
keywords = ["high-throughput", "automated", "workflow", "dft"]
classifiers = [
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Intended Audience :: Science/Research",
"Topic :: Scientific/Engineering",
"Operating System :: Microsoft :: Windows",
"Operating System :: Unix",
"Operating System :: MacOS",
]
requires-python = ">=3.9, <3.12"
dependencies = [
"ase", # waiting on >3.22.1
"cclib>=1.8",
"custodian>=2023.6.5",
"emmet-core>=0.51.11",
"maggma>=0.51.18",
"monty>=2023.4.10",
"numpy>=1.24.0",
"pydantic<2",
"pymatgen>=2023.6.23",
]
[project.optional-dependencies]
covalent = ["covalent>=0.226.0rc0", "covalent-hpc-plugin>=0.0.2"]
defects = ["pymatgen-analysis-defects>=2023.8.22", "shakenbreak>=3.2.0"]
jobflow = ["jobflow>=0.1.13", "fireworks>=2.0.3"]
newtonnet = ["newtonnet @ git+https://github.com/ericyuan00000/NewtonNet.git", "torch>=2.0.1", "scikit-learn>=1.3.0"]
optimizers = ["sella>=2.3.2"]
parsl = ["parsl>=2023.8.14"]
tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux'"]
dev = ["black>=23.7.0", "codecov-cli>=0.2.0", "isort>=5.12.0", "pytest>=7.4.0", "pytest-cov>=3.0.0", "ruff>=0.0.285"]
docs = [
"blacken-docs>=1.16.0",
"mkdocs-material>=9.1.21",
"mkdocstrings[python]>=0.22.0",
"mkdocs-gen-files>=0.5.0",
"mkdocs-literate-nav>=0.6.0",
"pillow>=10.0.0",
"cairosvg>=2.7.1"
]
strict = [
"ase @ https://gitlab.com/ase/ase/-/archive/master/ase-master.zip", # waiting on >3.22.1
"cclib==1.8",
"custodian==2023.7.22",
"emmet-core==0.66.0",
"maggma==0.53.1",
"monty==2023.8.8",
"numpy==1.25.2",
"pydantic==1.10.2",
"pymatgen==2023.8.10",
]
[project.scripts]
quacc = "quacc._cli.cli:cli"
[project.urls]
repository = "https://github.com/Quantum-Accelerators/quacc"
documentation = "https://quantum-accelerators.github.io/quacc/"
changelog = "https://github.com/Quantum-Accelerators/quacc/blob/main/CHANGELOG.md"
[tool.setuptools.package-data]
quacc = ["py.typed"]
"quacc.presets.vasp" = ["*.yaml"]
[tool.pyright]
include = ["quacc"]
exclude = ["**/__pycache__"]
[tool.versioningit.vcs]
method = "git"
default-tag = "0.0.1"
[tool.pytest.ini_options]
minversion = "6.0"
addopts = ["-p no:warnings", "-ra", "--showlocals", "--strict-markers", "--strict-config"]
xfail_strict = true
log_cli_level = "warn"
testpaths = ["tests"]
[tool.black]
exclude = '''
/(
\.git
| \.tox
)/
'''
[tool.isort]
profile = 'black'
skip_gitignore = true
[tool.coverage.run]
source = ["src"]
[tool.coverage.report]
exclude_lines = [
"if TYPE_CHECKING:",
"if __name__ == .__main__.:",
]
[tool.ruff]
select = [
"E", "F", "W", # flake8
"B", # flake8-bugbear
"I", # isort
"ARG", # flake8-unused-arguments
"C4", # flake8-comprehensions
"EM", # flake8-errmsg
"ICN", # flake8-import-conventions
"ISC", # flake8-implicit-str-concat
"G", # flake8-logging-format
"PGH", # pygrep-hooks
"PIE", # flake8-pie
"PL", # pylint
"PT", # flake8-pytest-style
"PTH", # flake8-use-pathlib
"RET", # flake8-return
"RUF", # Ruff-specific
"SIM", # flake8-simplify
"T20", # flake8-print
"UP", # pyupgrade
"YTT", # flake8-2020
"EXE", # flake8-executable
"NPY", # NumPy specific rules
"PD", # pandas-vet
]
extend-ignore = [
"PLR", # Design related pylint codes
"E501", # Line too long
"PT004", # Use underscore for non-returning fixture (use usefixture instead)
"B028", # No explicit stacklevel
]
typing-modules = ["mypackage._compat.typing"]
src = ["src"]
unfixable = [
"T20", # Removes print statements
"F841", # Removes unused variables
]
exclude = []
flake8-unused-arguments.ignore-variadic-names = true
isort.required-imports = ["from __future__ import annotations"]
extend-exclude = ["tests", "src/quacc/settings.py", "src/quacc/schemas/cclib.py"]