Set expected list of elements for Parmed PSF test (#4016)

Fixes #4015 * fix expected list of elements for Parmed PSF test
MDAnalysis · Jan 30, 2023 · c7c5f0a · c7c5f0a
1 parent d73523f
commit c7c5f0a
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diff --git a/package/CHANGELOG b/package/CHANGELOG
@@ -18,6 +18,7 @@ The rules for this file:
  * 2.5.0
 
 Fixes
+  * Fix element parsing from PSF files tests read via Parmed (Issue #4015)
   * Fix test clobbering in lib/test_util.py (PR #4000)
   * Fix MSD docs to use the correct error metric in example (Issue #3991)
   * Add 'PairIJ Coeffs' to the list of sections in LAMMPSParser.py

diff --git a/testsuite/MDAnalysisTests/converters/test_parmed_parser.py b/testsuite/MDAnalysisTests/converters/test_parmed_parser.py
@@ -119,9 +119,11 @@ class TestParmedParserPSF(BaseTestParmedParser):
     expected_n_dihedrals = 8921
     expected_n_impropers = 541
     expected_n_cmaps = 212
-    elems_ranges = ((0, 3342),)
+    elems_ranges = ((100, 120),)
     # No atomic numbers set by parmed == no elements
-    expected_elems = (np.array(['' for i in range(3341)], dtype=object),)
+    expected_elems = (np.array(
+        ['N', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H', 'C',
+         'H', 'H', 'H', 'C', 'O', 'N',], dtype=object),)
 
     def test_bonds_atom_counts(self, universe):
         assert len(universe.atoms[[0]].bonds) == 4