From e6b7f22ca2e4b4fb523e70a5c5998a62f8c72e21 Mon Sep 17 00:00:00 2001 From: Jose Pizarro Date: Mon, 20 Nov 2023 11:34:56 +0100 Subject: [PATCH] Fix BOPfox testing --- tests/test_bopfoxparser.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/tests/test_bopfoxparser.py b/tests/test_bopfoxparser.py index 7471f622..8548da17 100644 --- a/tests/test_bopfoxparser.py +++ b/tests/test_bopfoxparser.py @@ -17,6 +17,7 @@ # import pytest +import numpy as np from nomad.datamodel import EntryArchive from atomisticparsers.bopfox import BOPfoxParser @@ -44,14 +45,14 @@ def test_energy(parser): sec_model = sec_method.tb.xtb assert sec_model.name == 'test' assert sec_model.hamiltonian[0].name == 'ddsigma' - assert sec_model.hamiltonian[1].atom_labels == ['W', 'W'] + assert (sec_model.hamiltonian[1].atom_labels == ['W', 'W']).all() assert sec_model.hamiltonian[2].functional_form == 'screenedpowerlaw' assert sec_model.hamiltonian[3].x_bopfox_cutoff == approx(4.4) assert sec_model.hamiltonian[4].x_bopfox_dcutoff == approx(1.3) assert sec_model.hamiltonian[5].x_bopfox_valence == ['d', 'd'] - assert sec_model.hamiltonian[6].atom_labels == ['W', 'Mo'] + assert (sec_model.hamiltonian[6].atom_labels == ['W', 'Mo']).all() assert sec_model.hamiltonian[7].parameters[0] == approx(0.8359765) - assert sec_model.repulsion[2].atom_labels == ['Mo', 'Mo'] + assert (sec_model.repulsion[2].atom_labels == ['Mo', 'Mo']).all() assert sec_model.repulsion[0].x_bopfox_cutoff == approx(5.0) assert sec_model.repulsion[1].parameters[2] == approx(-2.909290858) assert sec_model.repulsion[2].functional_form == 'env_Yukawa'