From f53b32b059dd42ca873a72b9d1dd87dc7b28e140 Mon Sep 17 00:00:00 2001
From: Markus Kowalewski <markus.kowalewski@gmail.com>
Date: Wed, 2 Feb 2022 13:46:17 +0100
Subject: [PATCH] python3Packages.geometric: init at 0.9.7.2

---
 .../python-modules/geometric/default.nix      | 33 +++++++++++++++++++
 pkgs/top-level/python-packages.nix            |  2 ++
 2 files changed, 35 insertions(+)
 create mode 100644 pkgs/development/python-modules/geometric/default.nix

diff --git a/pkgs/development/python-modules/geometric/default.nix b/pkgs/development/python-modules/geometric/default.nix
new file mode 100644
index 000000000000..89f1e73ed9af
--- /dev/null
+++ b/pkgs/development/python-modules/geometric/default.nix
@@ -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 ];
+  };
+}
+
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 79aeeeb463c5..93f2e790bd01 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -3193,6 +3193,8 @@ 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 { };