pyrox.dev
1{ buildPythonPackage
2, lib
3, fetchFromGitHub
4, networkx
5, numpy
6, scipy
7, six
8, pytestCheckHook
9}:
10
11buildPythonPackage rec {
12 pname = "geometric";
13 version = "1.0";
14
15 src = fetchFromGitHub {
16 owner = "leeping";
17 repo = "geomeTRIC";
18 rev = version;
19 hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o=";
20 };
21
22 patches = [
23 ./ase-is-optional.patch
24 ];
25
26 propagatedBuildInputs = [
27 networkx
28 numpy
29 scipy
30 six
31 ];
32
33 preCheck = ''
34 export OMP_NUM_THREADS=2
35 '';
36
37 checkInputs = [ pytestCheckHook ];
38
39 meta = with lib; {
40 description = "Geometry optimization code for molecular structures";
41 homepage = "https://github.com/leeping/geomeTRIC";
42 license = [ licenses.bsd3 ];
43 maintainers = [ maintainers.markuskowa ];
44 };
45}
46