added test

reads the new frequency log and checks the values.
ReactionMechanismGenerator · Dec 1, 2024 · a132d89 · a132d89
1 parent 220e65e
commit a132d89
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/test/arkane/ess/orcaTest.py b/test/arkane/ess/orcaTest.py
@@ -134,6 +134,10 @@ def test_load_vibrations_from_orca_log(self):
         conformer, unscaled_frequencies = log.load_conformer()
         assert len(conformer.modes[2]._frequencies.value) == 11
         assert conformer.modes[2]._frequencies.value[2] == 331.23
+        log = OrcaLog(os.path.join(self.data_path, "Freq_new_orca.log"))
+        conformer, unscaled_frequencies = log.load_conformer()
+        assert len(conformer.modes[2]._frequencies.value) == 6
+        assert conformer.modes[2]._frequencies.value[0] == 228.25
 
     def test_load_modes_from_orca_log(self):
         """