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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=45", "setuptools-scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"
[project]
name = "WFacer"
description = "An automated workflow for constructing cluster expansion."
authors = [
{name = "Fengyu Xie", email = "[email protected]"}
]
requires-python = ">=3.9"
readme = "README.md"
license = {text = "BSD 3-Clause License"}
dynamic = ["version"]
dependencies = [
"setuptools",
"numpy >=1.23.5",
"pymatgen >=2023.8.10",
"monty>=v2023.9.5",
"pyyaml>=6.0",
"joblib>=1.2.0",
"smol>=0.5.1",
"sparse-lm>=0.4.0",
"sympy>=1.11.1",
"jobflow>=0.1.9",
"atomate2>=0.0.12",
"emmet-core>=0.71.1",
"scikit-learn>=1.2.0",
"scikit-optimize>=0.9.0",
"scipy>=1.10.0, <=1.11.3",
"pydantic>=2.0",
"polytope>=0.2.3",
"cvxpy>=1.2.1",
"cvxopt"
]
classifiers = [
"Development Status :: 3 - Alpha",
"Programming Language :: Python :: 3 :: Only",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: BSD License",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Mathematics",
"Topic :: Software Development :: Libraries :: Python Modules"
]
[project.optional-dependencies]
dev = ["pre-commit", "black", "isort", "flake8", "pylint", "pydocstyle", "flake8-pyproject"]
# Gurobipy needed by mixedL0 tests.
tests = ["pytest >=7.2.0", "pytest-cov >=4.0.0", "coverage", "gurobipy", "pyscipopt>=4.0.0"]
docs = [
"sphinx >=7.0.0",
"pydata-sphinx-theme >=0.13.3",
# "ipython >=8.2.0",
# "nbsphinx >=0.9.0",
# "nbsphinx-link >=1.3.0",
"sphinx-copybutton >=0.5.2",
"sphinx-autodoc-typehints >=1.24.0",
"sphinx-mdinclude"
]
optional = ["gurobipy"]
# Specify to only package WFacer
[tool.setuptools.packages]
find = { include = ["WFacer*"], exclude = ["tests", "tests*", "binder", "examples"] }
[tool.setuptools_scm]
# linting tools, etc
[tool.pytest.ini_options]
minversion = "6.0"
addopts = "-x --durations = 30 --quiet -rxXs --color = yes"
filterwarnings = [
'ignore::UserWarning',
'ignore::FutureWarning',
'ignore::RuntimeWarning'
]
[tool.flake8]
exclude = ['docs', 'tests']
ignore = ['E203', 'E501', 'W503']
max-line-length = 88
[tool.pylint.main]
ignore = ["tests"]
[tool.pylint.basic]
argument-naming-style = "snake_case"
attr-naming-style = "snake_case"
method-naming-style = "snake_case"
function-naming-style = "snake_case"
class-naming-style = "PascalCase"
good-names = ['id', 'kB', 'i', 'j', 'k', 'f']
[tool.pylint."messages control"]
disable = ['W0511', 'R0904', 'R0903', 'R0913', 'R0902', 'R0914', 'C0415']
[tool.codespell]
skip = "*.c,./.*"
count = ''
quiet-level = 3
ignore-words-list = ['nd', 'tread', "titel"]
[tool.coverage.run]
source = ["./WFacer"]
omit = ["*/__init__.py"]
[tool.pydocstyle]
convention = "google"
add_ignore = ["D107"]