@@ -0,0 +1,33 @@
1+{ buildPythonPackage, lib, fetchFromGitHub
2+, networkx, numpy, scipy, six
3+, pytestCheckHook
4+}:
5+
6+buildPythonPackage rec {
7+ pname = "geometric";
8+ version = "0.9.7.2";
9+
10+ src = fetchFromGitHub {
11+ owner = "leeping";
12+ repo = "geomeTRIC";
13+ rev = version;
14+ hash = "sha256-QFpfY6tWqcda6AJT17YBEuwu/4DYPbIMJU1c9/gHjaA=";
15+ };
16+
17+ propagatedBuildInputs = [
18+ networkx
19+ numpy
20+ scipy
21+ six
22+ ];
23+
24+ checkInputs = [ pytestCheckHook ];
25+
26+ meta = with lib; {
27+ description = "Geometry optimization code for molecular structures";
28+ homepage = "https://github.com/leeping/geomeTRIC";
29+ license = [ licenses.bsd3 ];
30+ maintainers = [ maintainers.markuskowa ];
31+ };
32+}
33+