pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitHub,
5 networkx,
6 numpy,
7 scipy,
8 six,
9 pytestCheckHook,
10}:
11
12buildPythonPackage rec {
13 pname = "geometric";
14 version = "1.1";
15 format = "setuptools";
16
17 src = fetchFromGitHub {
18 owner = "leeping";
19 repo = "geomeTRIC";
20 tag = version;
21 hash = "sha256-hxNzyuupktUWDzZXXJNsVoC6m/kyE1fbfY5K6LiO+x0=";
22 };
23
24 propagatedBuildInputs = [
25 networkx
26 numpy
27 scipy
28 six
29 ];
30
31 preCheck = ''
32 export OMP_NUM_THREADS=2
33 '';
34
35 nativeCheckInputs = [ pytestCheckHook ];
36
37 meta = with lib; {
38 description = "Geometry optimization code for molecular structures";
39 mainProgram = "geometric-optimize";
40 homepage = "https://github.com/leeping/geomeTRIC";
41 license = [ licenses.bsd3 ];
42 maintainers = [ maintainers.markuskowa ];
43 };
44}