pyrox.dev
1{
2 lib,
3 fetchPypi,
4 buildPythonPackage,
5 isPy27,
6 pythonAtLeast,
7 setuptools,
8 numpy,
9 scipy,
10 matplotlib,
11 flask,
12 pillow,
13 psycopg2,
14 pytestCheckHook,
15 pytest-mock,
16 pytest-xdist,
17}:
18
19buildPythonPackage rec {
20 pname = "ase";
21 version = "3.22.1";
22 pyproject = true;
23
24 disabled = isPy27;
25
26 src = fetchPypi {
27 inherit pname version;
28 hash = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI=";
29 };
30
31 build-system = [ setuptools ];
32
33 dependencies = [
34 numpy
35 scipy
36 matplotlib
37 flask
38 pillow
39 psycopg2
40 ];
41
42 nativeCheckInputs = [
43 pytestCheckHook
44 pytest-mock
45 pytest-xdist
46 ];
47
48 disabledTests = [
49 "test_fundamental_params"
50 "test_ase_bandstructure"
51 "test_imports"
52 "test_units"
53 "test_favicon"
54 "test_vibrations_methods" # missing attribute
55 "test_jmol_roundtrip" # missing attribute
56 ] ++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ];
57
58 preCheck = ''
59 export PATH="$out/bin:$PATH"
60 '';
61
62 pythonImportsCheck = [ "ase" ];
63
64 meta = with lib; {
65 description = "Atomic Simulation Environment";
66 homepage = "https://wiki.fysik.dtu.dk/ase/";
67 license = licenses.lgpl21Plus;
68 maintainers = with maintainers; [ ];
69 };
70}