Fix testing

nomad-coe · Mar 27, 2024 · 987532a · 987532a
1 parent 3bafdae
commit 987532a
Showing 1 changed file with 7 additions and 2 deletions.
diff --git 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