tjh.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitHub,
5 fetchpatch,
6 networkx,
7 numpy,
8 scipy,
9 six,
10 pytestCheckHook,
11}:
12
13buildPythonPackage rec {
14 pname = "geometric";
15 version = "1.0.2";
16 format = "setuptools";
17
18 src = fetchFromGitHub {
19 owner = "leeping";
20 repo = "geomeTRIC";
21 rev = "refs/tags/${version}";
22 hash = "sha256-DmrKLVQrPQDzTMxqEImnvRr3Wb2R3+hxtDVCN9XUcFM=";
23 };
24
25 patches = [
26 (fetchpatch {
27 name = "ase-is-optional";
28 url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch";
29 hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg=";
30 })
31 ];
32
33 propagatedBuildInputs = [
34 networkx
35 numpy
36 scipy
37 six
38 ];
39
40 preCheck = ''
41 export OMP_NUM_THREADS=2
42 '';
43
44 nativeCheckInputs = [ pytestCheckHook ];
45
46 meta = with lib; {
47 description = "Geometry optimization code for molecular structures";
48 mainProgram = "geometric-optimize";
49 homepage = "https://github.com/leeping/geomeTRIC";
50 license = [ licenses.bsd3 ];
51 maintainers = [ maintainers.markuskowa ];
52 };
53}