git.iko.soy/typeable/nixpkgs
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Merge pull request #157841 from markuskowa/add-geometric

python3Packages.geometric: init at 0.9.7.2

commit44b5836f355cc90a45e5d7080eedd0671bf00ca9 authormarkuskowa <markus.kowalewski@gmail.com> dateThu 3 Feb 2022, 14:33 (5 years ago) parentdb6600cf53b32b
2 files changed+35
compare with master
unifiedsplit
pkgs/development/python-modules/geometric/default.nix+33 pkgs/top-level/python-packages.nix+2
pkgs/development/python-modules/geometric/default.nixnew file+33
@@ -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+
pkgs/top-level/python-packages.nix+2
@@ -3191,6 +3191,8 @@ in {
31913191
31923192 geomet = callPackage ../development/python-modules/geomet { };
31933193
3194+ geometric = callPackage ../development/python-modules/geometric { };
3195+
31943196 geopandas = callPackage ../development/python-modules/geopandas { };
31953197
31963198 geopy = callPackage ../development/python-modules/geopy { };