From a132d89c3ca18e656435ab9da8df0a2868e69714 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 1 Dec 2024 13:28:50 +0200 Subject: [PATCH] added test reads the new frequency log and checks the values. --- test/arkane/ess/orcaTest.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/test/arkane/ess/orcaTest.py b/test/arkane/ess/orcaTest.py index 616fa80057..7ae4a59e16 100644 --- 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): """