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[build-system]
requires = [
"poetry-core@https://github.com/python-poetry/poetry-core/archive/af08f1ce720da467c9bf3d43eed3d9ebaf4ad7fb.zip",
"poetry-dynamic-versioning>=0.12.3",
"cffi",
"setuptools",
]
build-backend = "poetry.core.masonry.api"
[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 = "^3.6"
scipy = [
{version = "^1", python = "3.6" },
{version = "^1.6", python = ">=3.7,<3.11" },
]
numpy = [
{version = "^1", python = "3.6" },
{version = "^1.20", python = ">=3.7,<3.11" },
]
cffi = "^1"
pytest = { version = "^6", optional = true }
mpi4py = { version = "^3", optional = true }
[tool.poetry.extras]
mpi = ["mpi4py"]
test = ["pytest"]
[tool.poetry.dev-dependencies]
flake8 = "^4"
flake8-bugbear = "^21"
flake8-comprehensions = "^3"
flake8-quotes = "^3"
pep8-naming = "^0.12"
black = { version = ">=22", python = "^3.7" }
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 = ["py36"]
skip-string-normalization = true
|
