depot/third_party/nixpkgs/pkgs/development/python-modules/ase/default.nix

{ lib
, fetchPypi
, buildPythonPackage
, isPy27
, pythonAtLeast
, setuptools
, numpy
, scipy
, matplotlib
, flask
, pillow
, psycopg2
, pytestCheckHook
, pytest-mock
, pytest-xdist
}:

buildPythonPackage rec {
  pname = "ase";
  version = "3.22.1";
  pyproject = true;

  disabled = isPy27;

  src = fetchPypi {
    inherit pname version;
    hash = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI=";
  };

  build-system = [ setuptools ];

  dependencies = [ numpy scipy matplotlib flask pillow psycopg2 ];

  nativeCheckInputs = [ pytestCheckHook pytest-mock pytest-xdist ];

  disabledTests = [
    "test_fundamental_params"
    "test_ase_bandstructure"
    "test_imports"
    "test_units"
    "test_favicon"
    "test_vibrations_methods" # missing attribute
    "test_jmol_roundtrip" # missing attribute
  ]
  ++ lib.optionals (pythonAtLeast "3.12") [
    "test_info_calculators"
  ];

  preCheck = ''
    export PATH="$out/bin:$PATH"
  '';

  pythonImportsCheck = [ "ase" ];

  meta = with lib; {
    description = "Atomic Simulation Environment";
    homepage = "https://wiki.fysik.dtu.dk/ase/";
    license = licenses.lgpl21Plus;
    maintainers = with maintainers; [ ];
  };
}