Unverified Commit db3041f0 authored by TomaSajt's avatar TomaSajt
Browse files

python312Packages.ase: use pyproject = true, enable tests

parent 3e2a7ed3

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

+27 −7
Original line number Diff line number Diff line
@@ -2,18 +2,24 @@ 
, fetchPypi

, buildPythonPackage

, isPy27

, pythonAtLeast

, setuptools

, numpy

, scipy

, matplotlib

, flask

, pillow

, psycopg2

, pytestCheckHook

, pytest-mock

, pytest-xdist

}:



buildPythonPackage rec {

  pname = "ase";

  version = "3.22.1";

  format = "setuptools";

  pyproject = true;



  disabled = isPy27;



  src = fetchPypi {
@@ -21,14 +27,28 @@ buildPythonPackage rec { 
    hash = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI=";

  };



  propagatedBuildInputs = [ numpy scipy matplotlib flask pillow psycopg2 ];

  build-system = [ setuptools ];



  checkPhase = ''

    $out/bin/ase test

  '';

  dependencies = [ numpy scipy matplotlib flask pillow psycopg2 ];



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



  # tests just hang most likely due to something with subprocesses and cli

  doCheck = false;

  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" ];