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

   1 {
   2   lib,
   3   stdenv,
   4   fetchPypi,
   5   fetchpatch2,
   6   buildPythonPackage,
   7   isPy27,
   8   pythonAtLeast,
   9   setuptools,
  10   numpy,
  11   scipy,
  12   matplotlib,
  13   flask,
  14   pillow,
  15   psycopg2,
  16   tkinter,
  17   pytestCheckHook,
  18   pytest-mock,
  19   pytest-xdist,
  20 }:
  21
  22 buildPythonPackage rec {
  23   pname = "ase";
  24   version = "3.23.0";
  25   pyproject = true;
  26
  27   disabled = isPy27;
  28
  29   src = fetchPypi {
  30     inherit pname version;
  31     hash = "sha256-kaKqMdib2QsO/f5KfoQmTzKCiyq/yfOOZeBBrXb+yK4=";
  32   };
  33
  34   patches = [
  35     # https://gitlab.com/ase/ase/-/merge_requests/3400
  36     (fetchpatch2 {
  37       name = "numpy_2-compatibility.patch";
  38       url = "https://gitlab.com/ase/ase/-/commit/5434193ad9dd2cb20a76b3d503fa2b50d7a8ed34.patch";
  39       excludes = [ "pyproject.toml" ];
  40       hash = "sha256-3hsyzYnFCrlZDT/jqJKKvj2UXjnjLU0U6PJqgOpA7CU=";
  41     })
  42   ];
  43
  44   build-system = [ setuptools ];
  45
  46   dependencies =
  47     [
  48       numpy
  49       scipy
  50       matplotlib
  51       flask
  52       pillow
  53       psycopg2
  54     ]
  55     ++ lib.optionals stdenv.hostPlatform.isDarwin [
  56       tkinter
  57     ];
  58
  59   nativeCheckInputs = [
  60     pytestCheckHook
  61     pytest-mock
  62     pytest-xdist
  63   ];
  64
  65   disabledTests = [
  66     "test_fundamental_params"
  67     "test_ase_bandstructure"
  68     "test_imports"
  69     "test_units"
  70     "test_favicon"
  71     "test_vibrations_methods" # missing attribute
  72     "test_jmol_roundtrip" # missing attribute
  73     "test_pw_input_write_nested_flat" # Did not raise DeprecationWarning
  74     "test_fix_scaled" # Did not raise UserWarning
  75   ] ++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ];
  76
  77   preCheck = ''
  78     export PATH="$out/bin:$PATH"
  79   '';
  80
  81   pythonImportsCheck = [ "ase" ];
  82
  83   meta = with lib; {
  84     description = "Atomic Simulation Environment";
  85     homepage = "https://wiki.fysik.dtu.dk/ase/";
  86     license = licenses.lgpl21Plus;
  87     maintainers = [ ];
  88   };
  89 }