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pyproject.toml
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pyproject.toml
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[project]
name = "smol"
dynamic = ["version"]
description = "Lighthweight but caffeinated Python implementation of computational methods for statistical mechanical calculations of configurational states in crystalline material systems."
license = {file = "LICENSE"}
readme = "README.md"
requires-python = ">=3.9"
classifiers = [
"Development Status :: 4 - Beta",
"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 :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules"
]
dependencies = [
"numpy >=1.24,<2.0",
"pymatgen >=2023.08.10",
"monty >=v2022.9.8",
"h5py >=3.10.0"
]
authors = [
{name = "Luis Barroso-Luque", email = "[email protected]"},
{name = "Fengyu Xie", email = "[email protected]"}
]
maintainers = [
{name = "Luis Barroso-Luque", email = "[email protected]"}
]
[project.optional-dependencies]
optional = [
"scikit-learn >=1.1.2",
"polytope",
"cvxpy",
"cvxopt",
"gurobipy",
"pyscipopt"
]
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",
]
test = [
"pytest >=7.2.0",
"pytest-cov >=4.0.0",
"pytest-split>=0.9.0",
"scikit-learn >=1.1.2",
"h5py >=3.10.0",
"coverage",
"polytope",
"cvxpy",
"gurobipy",
"pyscipopt==5.2.1",
]
dev = [
"pre-commit >=2.12.1",
"flake8",
"pycodestyle",
"pydocstyle",
"pylint",
"black",
"isort"
]
[project.urls]
documentation = "https://cedergrouphub.github.io/smol"
repository = "https://github.com/CederGroupHub/smol"
changelog = "https://cedergrouphub.github.io/smol/CHANGES.md"
tracker = "https://github.com/CederGroupHub/smol/issues"
[build-system]
requires = ["setuptools", "setuptools-scm[toml]>=6.2", "cython>= 0.29.34", "numpy>=1.24"]
# Use legacy backend to import local packages in setup.py
build-backend = "setuptools.build_meta:__legacy__"
[tool.setuptools_scm]
[tool.setuptools.packages]
find = {} # Scanning implicit namespaces is active by default
[tool.pytest.ini_options]
addopts = "-x --durations = 30 --quiet -rxXs --color = yes"
filterwarnings = [
"ignore::UserWarning",
"ignore::FutureWarning",
"ignore::RuntimeWarning"
]
[tool.pylint.'BASIC']
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"