pyrox.dev
1{ buildPythonPackage
2, lib
3, fetchFromGitHub
4, fetchpatch
5, networkx
6, numpy
7, scipy
8, six
9, pytestCheckHook
10}:
11
12buildPythonPackage rec {
13 pname = "geometric";
14 version = "1.0.1";
15
16 src = fetchFromGitHub {
17 owner = "leeping";
18 repo = "geomeTRIC";
19 rev = version;
20 hash = "sha256-3d4z1n8+e0HgdeKLNSsHLb3XHOk09uy+gP9AwNvNITE=";
21 };
22
23 patches = [ (fetchpatch {
24 name = "ase-is-optional";
25 url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch";
26 hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg=";
27 }) ];
28
29 propagatedBuildInputs = [
30 networkx
31 numpy
32 scipy
33 six
34 ];
35
36 preCheck = ''
37 export OMP_NUM_THREADS=2
38 '';
39
40 nativeCheckInputs = [ pytestCheckHook ];
41
42 meta = with lib; {
43 description = "Geometry optimization code for molecular structures";
44 homepage = "https://github.com/leeping/geomeTRIC";
45 license = [ licenses.bsd3 ];
46 maintainers = [ maintainers.markuskowa ];
47 };
48}
49