python3Packages.geometric: 0.9.7.2 -> 1.0

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

@@ -0,0 +1,50 @@
+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

@@ -1,19 +1,28 @@
-{ buildPythonPackage, lib, fetchFromGitHub
-, networkx, numpy, scipy, six
+{ buildPythonPackage
+, lib
+, fetchFromGitHub
+, networkx
+, numpy
+, scipy
+, six
 , pytestCheckHook
 }:
 
 buildPythonPackage rec {
   pname = "geometric";
-  version = "0.9.7.2";
+  version = "1.0";
 
   src = fetchFromGitHub {
     owner = "leeping";
     repo = "geomeTRIC";
     rev = version;
-    hash = "sha256-QFpfY6tWqcda6AJT17YBEuwu/4DYPbIMJU1c9/gHjaA=";
+    hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o=";
   };
 
+  patches = [
+    ./ase-is-optional.patch
+  ];
+
   propagatedBuildInputs = [
     networkx
     numpy
@@ -21,6 +30,10 @@ buildPythonPackage rec {
     six
   ];
 
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
   checkInputs = [ pytestCheckHook ];
 
   meta = with lib; {