Merge pull request #157841 from markuskowa/add-geometric

python3Packages.geometric: init at 0.9.7.2
2022-02-03 14:33:52 +01:00
parent db6600c301 f53b32b059
commit 44b5836f35
2 changed files with 35 additions and 0 deletions
@@ -0,0 +1,33 @@
+{ buildPythonPackage, lib, fetchFromGitHub
+, networkx, numpy, scipy, six
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  pname = "geometric";
+  version = "0.9.7.2";
+
+  src = fetchFromGitHub {
+    owner = "leeping";
+    repo = "geomeTRIC";
+    rev = version;
+    hash = "sha256-QFpfY6tWqcda6AJT17YBEuwu/4DYPbIMJU1c9/gHjaA=";
+  };
+
+  propagatedBuildInputs = [
+    networkx
+    numpy
+    scipy
+    six
+  ];
+
+  checkInputs = [ pytestCheckHook ];
+
+  meta = with lib; {
+    description = "Geometry optimization code for molecular structures";
+    homepage = "https://github.com/leeping/geomeTRIC";
+    license = [ licenses.bsd3 ];
+    maintainers = [ maintainers.markuskowa ];
+  };
+}
+
@@ -3191,6 +3191,8 @@ in {

  geomet = callPackage ../development/python-modules/geomet { };

+  geometric = callPackage ../development/python-modules/geometric { };
+
  geopandas = callPackage ../development/python-modules/geopandas { };

  geopy = callPackage ../development/python-modules/geopy { };