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[build-system]
requires = ["mpi4py", "pybind11>=2.12", "scikit-build-core[pyproject]>=0.4"]
build-backend = "scikit_build_core.build"
[project]
name = "gmxapi"
version = "0.4.1"
description = "gmxapi Python interface for GROMACS."
readme = "README.rst"
license = { text = "GNU LESSER GENERAL PUBLIC LICENSE" }
requires-python = ">=3.9"
classifiers = [
"License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)"
]
authors = [
{ name="GROMACS gmxapi team", email="info@gmxapi.org" },
]
dependencies = [
"mpi4py",
"packaging",
"networkx>=2.0",
"numpy>1.7"
]
[project.urls]
homepage = "http://gmxapi.org/"
"Bug tracker" = "https://gitlab.com/gromacs/gromacs/-/issues/?label_name[]=gmxapi%3A%3APython"
documentation = "https://manual.gromacs.org/current/gmxapi/index.html"
# The repository does not have any of the markers that identify it as a Python package.
#repository = "https://gitlab.com/gromacs/gromacs.git"
[tool.scikit-build]
# Ref: https://scikit-build-core.readthedocs.io/en/latest/configuration.html
# This provides some backward compatibility if set. Avoids surprises if default values change.
minimum-version = "0.4"
cmake.minimum-version = "3.28.0"
cmake.build-type = "Release"
# Include and exclude patterns, in gitignore syntax. Include overrides exclude.
# Wheels include packages included in the sdist; CMake has the final say.
sdist.include = [
"CMakeLists.txt",
"LICENSE",
"README.rst",
"pyproject.toml",
"src/cpp",
"src/gmxapi/*.py",
"src/gmxapi/*/*.py",
"src/gmxapi/gmxconfig.json.in",
"test/pytest.ini",
"test/testdata.json",
"test/*.py",
]
sdist.exclude = ["*"]
# Make reproducible SDists (Python 3.9+ and UNIX recommended). Respects
# SOURCE_DATE_EPOCH when true (the default).
sdist.reproducible = true
# The root-level packages to include. Special default: if not given, the package
# is auto-discovered if it's name matches the main name.
# We explicitly set an empty list to put CMake in charge (through `install` commands in CMakeLists.txt).
wheel.packages = []
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