tjh.dev
nixpkgs mirror (for testing)
github.com/NixOS/nixpkgs
nix
1{ buildPythonPackage, lib, fetchFromGitHub
2, networkx, numpy, scipy, six
3, pytestCheckHook
4}:
5
6buildPythonPackage 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