libmbd/pyproject.toml at master · em819/libmbd · GitHub

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[build-system]
requires = ["poetry-core", "poetry-dynamic-versioning", "cffi", "setuptools"]
build-backend = "poetry_dynamic_versioning.backend"

[tool.poetry]
name = "pymbd"
version = "0.0.0"
description = "Many-body dispersion library"
authors = ["Jan Hermann <dev@jan.hermann.name>"]
readme = "README.md"
packages = [{ include = "pymbd", from = "src" }]
repository = "https://github.com/libmbd/libmbd"
documentation = "https://libmbd.github.io/pymbd"
license = "MPL-2.0"
include = [
    { path = "src/mbd.h" },
    { path = "src/pymbd/*.so", format = "wheel" },
]
classifiers = [
    "Development Status :: 4 - Beta",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "Operating System :: MacOS :: MacOS X",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Fortran",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]

[tool.poetry.build]
script = "build.py"
generate-setup-file = false

[tool.poetry.dependencies]
python = "^3.8"
scipy = "^1.6"
numpy = "^1.20"
cffi = "^1"
pytest = { version = "^6", optional = true }
mpi4py = { version = "^3", optional = true }
so3lr = {git = "https://github.com/em819/so3lr.git", branch = "mbd-ml", optional = true}

[tool.poetry.extras]
mpi = ["mpi4py"]
test = ["pytest"]
mbd-ml = ["so3lr"]

[tool.poetry.dev-dependencies]
flake8 = "^4"
flake8-bugbear = "^21"
flake8-comprehensions = "^3"
flake8-quotes = "^3"
pep8-naming = "^0.12"
black = ">=22"
pydocstyle = "^5"
isort = "^5"
fprettify = { git = "https://github.com/jhrmnn/fprettify.git", rev = "fix-config-search" }

[tool.poetry-dynamic-versioning]
enable = true
dirty = true
pattern = '^(?P<base>\d+\.\d+\.\d+)$'

[tool.black]
target-version = ["py38"]
skip-string-normalization = true