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


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{ lib
, buildPythonPackage
, fetchPypi
, numpy
, pyyaml
, matplotlib
, h5py
, scipy
, spglib
, pytestCheckHook
}:

buildPythonPackage rec {
  pname = "phonopy";
  version = "2.12.0";

  src = fetchPypi {
    inherit pname version;
    sha256 = "ff65065f418ccbff9fbc1186b9a65581e83b42789aa4a656f45badfff9bd3f61";
  };

  propagatedBuildInputs = [
    h5py
    matplotlib
    numpy
    pyyaml
    scipy
    spglib
  ];

  checkInputs = [
    pytestCheckHook
  ];

  # prevent pytest from importing local directory
  preCheck = ''
    rm -r phonopy
  '';

  meta = with 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 ];
  };
}