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