Merge pull request #235605 from markuskowa/upd-geometric

pythonPackages.geometric: 1.0 -> 1.0.1

pkgs/development/python-modules/geometric/ase-is-optional.patch

@@ -1,50 +0,0 @@
-From aff6e4411980ac9cbe112a050c3a34ba7e305a43 Mon Sep 17 00:00:00 2001
-From: =?UTF-8?q?Roberto=20Di=20Remigio=20Eik=C3=A5s?=
- <robertodr@users.noreply.github.com>
-Date: Fri, 11 Nov 2022 09:20:25 +0100
-Subject: [PATCH] Do not import ASE stuff at the top
-
-Since it is an optional add-on and it's not listed in the installation requirements.
----
- geometric/tests/test_ase_engine.py | 7 ++++++-
- 1 file changed, 6 insertions(+), 1 deletion(-)
-
-diff --git a/geometric/tests/test_ase_engine.py b/geometric/tests/test_ase_engine.py
-index 8750763..34239b5 100644
---- a/geometric/tests/test_ase_engine.py
-+++ b/geometric/tests/test_ase_engine.py
-@@ -10,7 +10,6 @@
- - geometry optimisation w/ ASE internal calc
- """
- import numpy as np
--from ase.calculators.lj import LennardJones
- from pytest import fixture, raises
- 
- from geometric.ase_engine import EngineASE
-@@ -37,6 +36,8 @@ def molecule_h2o() -> Molecule:
- 
- @using_ase
- def test_construction(molecule_h2o):
-+    from ase.calculators.lj import LennardJones
-+
-     lj_calc = LennardJones()
-     engine = EngineASE(molecule_h2o, lj_calc)
-     assert engine.calculator == lj_calc
-@@ -44,6 +45,8 @@ def test_construction(molecule_h2o):
- 
- @using_ase
- def test_from_args(molecule_h2o):
-+    from ase.calculators.lj import LennardJones
-+
-     lj_calc = LennardJones(sigma=1.4, epsilon=3.0)
- 
-     # create equivalent engines in two ways
-@@ -68,6 +71,8 @@ def test_from_args(molecule_h2o):
- 
- @using_ase
- def test_from_string(molecule_h2o):
-+    from ase.calculators.lj import LennardJones
-+
-     engine = EngineASE.from_calculator_string(
-         molecule_h2o, calculator_import="ase.calculators.lj.LennardJones"
-     )

pkgs/development/python-modules/geometric/default.nix

@@ -1,6 +1,7 @@
 { buildPythonPackage
 , lib
 , fetchFromGitHub
+, fetchpatch
 , networkx
 , numpy
 , scipy
@@ -10,18 +11,20 @@
 
 buildPythonPackage rec {
   pname = "geometric";
-  version = "1.0";
+  version = "1.0.1";
 
   src = fetchFromGitHub {
     owner = "leeping";
     repo = "geomeTRIC";
     rev = version;
-    hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o=";
+    hash = "sha256-3d4z1n8+e0HgdeKLNSsHLb3XHOk09uy+gP9AwNvNITE=";
   };
 
-  patches = [
-    ./ase-is-optional.patch
-  ];
+  patches = [ (fetchpatch {
+    name = "ase-is-optional";
+    url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch";
+    hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg=";
+  }) ];
 
   propagatedBuildInputs = [
     networkx