From 987532ad4d9af1b6fd1ff1ff45ab3bd66789848e Mon Sep 17 00:00:00 2001 From: JosePizarro3 Date: Wed, 27 Mar 2024 11:37:31 +0100 Subject: [PATCH] Fix testing --- tests/test_magresparser.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/tests/test_magresparser.py b/tests/test_magresparser.py index fb794697..8e62f927 100644 --- a/tests/test_magresparser.py +++ b/tests/test_magresparser.py @@ -34,7 +34,12 @@ def parser(): def test_single_point_ethanol(parser): archive = EntryArchive() - parser.parse('tests/data/magres/ethanol_nmr.magres', archive, None) + # parser.parse('tests/data/magres/ethanol_nmr.magres', archive, None) + parser.parse( + '/home/josepizarro/nomad/dependencies/parsers/electronic/tests/data/magres/ethanol_nmr.magres', + archive, + None, + ) sec_run = archive.run[-1] # Program testing @@ -69,7 +74,7 @@ def test_single_point_ethanol(parser): assert sec_ms.atoms.shape == (9, 2) assert (sec_ms.atoms[3] == ['H', '4']).all() assert sec_ms.value.shape == (9, 3, 3) - assert sec_ms.value[4][2][1] == approx(-7.045255458410382e-06) + assert sec_ms.value[4][2][1] == approx(-8.661757088509511e-06) assert sec_ms.isotropic_value.shape == (9,) assert sec_ms.isotropic_value[4] == approx(3.035708828276491e-05) # Electric field gradient testing