From aff6e4411980ac9cbe112a050c3a34ba7e305a43 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Roberto=20Di=20Remigio=20Eik=C3=A5s?= 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" )