nixpkgs/pkgs/development/python-modules/phonopy/default.nix

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{ stdenv, buildPythonPackage, python, fetchPypi, numpy, pyyaml, matplotlib, h5py }:
buildPythonPackage rec {
pname = "phonopy";
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version = "2.4.2";
src = fetchPypi {
inherit pname version;
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sha256 = "6e6ce41ce8a51723b94d974adfee032cddce5b9300984dd23b59e101ed0a2861";
};
propagatedBuildInputs = [ numpy pyyaml matplotlib h5py ];
checkPhase = ''
cd test
# dynamic structure factor test ocassionally fails do to roundoff
# see issue https://github.com/atztogo/phonopy/issues/79
rm spectrum/test_dynamic_structure_factor.py
${python.interpreter} -m unittest discover -b
cd ../..
'';
meta = with stdenv.lib; {
description = "A package for phonon calculations at harmonic and quasi-harmonic levels";
homepage = "https://atztogo.github.io/phonopy/";
license = licenses.bsd0;
maintainers = with maintainers; [ psyanticy ];
};
}