pyrox.dev
1From aff6e4411980ac9cbe112a050c3a34ba7e305a43 Mon Sep 17 00:00:00 2001
2From: =?UTF-8?q?Roberto=20Di=20Remigio=20Eik=C3=A5s?=
3 <robertodr@users.noreply.github.com>
4Date: Fri, 11 Nov 2022 09:20:25 +0100
5Subject: [PATCH] Do not import ASE stuff at the top
6
7Since it is an optional add-on and it's not listed in the installation requirements.
8---
9 geometric/tests/test_ase_engine.py | 7 ++++++-
10 1 file changed, 6 insertions(+), 1 deletion(-)
11
12diff --git a/geometric/tests/test_ase_engine.py b/geometric/tests/test_ase_engine.py
13index 8750763..34239b5 100644
14--- a/geometric/tests/test_ase_engine.py
15+++ b/geometric/tests/test_ase_engine.py
16@@ -10,7 +10,6 @@
17 - geometry optimisation w/ ASE internal calc
18 """
19 import numpy as np
20-from ase.calculators.lj import LennardJones
21 from pytest import fixture, raises
22
23 from geometric.ase_engine import EngineASE
24@@ -37,6 +36,8 @@ def molecule_h2o() -> Molecule:
25
26 @using_ase
27 def test_construction(molecule_h2o):
28+ from ase.calculators.lj import LennardJones
29+
30 lj_calc = LennardJones()
31 engine = EngineASE(molecule_h2o, lj_calc)
32 assert engine.calculator == lj_calc
33@@ -44,6 +45,8 @@ def test_construction(molecule_h2o):
34
35 @using_ase
36 def test_from_args(molecule_h2o):
37+ from ase.calculators.lj import LennardJones
38+
39 lj_calc = LennardJones(sigma=1.4, epsilon=3.0)
40
41 # create equivalent engines in two ways
42@@ -68,6 +71,8 @@ def test_from_args(molecule_h2o):
43
44 @using_ase
45 def test_from_string(molecule_h2o):
46+ from ase.calculators.lj import LennardJones
47+
48 engine = EngineASE.from_calculator_string(
49 molecule_h2o, calculator_import="ase.calculators.lj.LennardJones"
50 )