Merge pull request #200680 from robertodr/update-geometric

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"

     )

{ 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

    six

  ];

  preCheck = ''

    export OMP_NUM_THREADS=2

  '';

  checkInputs = [ pytestCheckHook ];

  meta = with lib; {