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{
buildPythonPackage,
lib,
fetchFromGitLab,
numpy,
scipy,
periodictable,
fields,
}:
buildPythonPackage {
pname = "polarizationsolver";
version = "unstable-2021-11-02";
format = "setuptools";
src = fetchFromGitLab {
owner = "reinholdt";
repo = "polarizationsolver";
rev = "00424ac4d1862257a55e4b16543f63ace3fe8c22";
hash = "sha256-LACf8Xw+o/uJ3+PD/DE/o7nwKY7fv3NyYbpjCrTTnBU=";
};
# setup.py states version="dev", which is not a valid version string for setuptools
# There has never been a formal stable release, so let's say 0.0 here.
postPatch = ''
substituteInPlace ./setup.py --replace 'version="dev",' 'version="0.0",'
'';
propagatedBuildInputs = [
numpy
periodictable
scipy
];
nativeCheckInputs = [ fields ];
pythonImportsCheck = [ "polarizationsolver" ];
meta = {
description = "Multipole moment solver for quantum chemistry and polarisable embedding";
homepage = "https://gitlab.com/reinholdt/polarizationsolver";
license = lib.licenses.gpl3Plus;
maintainers = [ lib.maintainers.sheepforce ];
};
}
|
