1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
|
{ 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; [ ];
};
}
|
