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


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

buildPythonPackage rec {
  pname = "phonopy";
  version = "2.24.3";
  pyproject = true;

  disabled = pythonOlder "3.7";

  src = fetchPypi {
    inherit pname version;
    hash = "sha256-VHtifCC28GKIE+0oz1wMgmZ9G6+rT8nF0PG6tYkhjG8=";
  };

  nativeBuildInputs = [ setuptools ];

  propagatedBuildInputs = [
    h5py
    matplotlib
    numpy
    pyyaml
    scipy
    spglib
  ];

  nativeCheckInputs = [ pytestCheckHook ];

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

  pythonImportsCheck = [ "phonopy" ];

  meta = with lib; {
    description = "Modulefor phonon calculations at harmonic and quasi-harmonic levels";
    homepage = "https://phonopy.github.io/phonopy/";
    changelog = "https://github.com/phonopy/phonopy/blob/v${version}/doc/changelog.md";
    license = licenses.bsd0;
    maintainers = with maintainers; [ psyanticy ];
  };
}