From b4fdefaff4d36f473044f7b9918d9d41ccfaf829 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 20 Jun 2024 15:48:33 +0300 Subject: [PATCH] Removed Sella test due to package instability Removed TS opt test for xTB via Sella --- arc/job/adapters/xtb_test.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/arc/job/adapters/xtb_test.py b/arc/job/adapters/xtb_test.py index 7a7f9fcbda..d05be0fb4f 100644 --- a/arc/job/adapters/xtb_test.py +++ b/arc/job/adapters/xtb_test.py @@ -259,12 +259,6 @@ def test_opt(self): self.assertEqual(parse_geometry(self.job_2.local_path_to_output_file)['symbols'], ('C', 'C', 'O', 'H', 'H', 'H', 'H', 'H')) - def test_opt_ts(self): - """Test optimizing a TS using Stella.""" - self.assertIsNone(self.job_10.species[0].final_xyz) - self.job_10.execute_incore() - self.assertTrue(almost_equal_coords(self.job_10.species[0].final_xyz, self.ts_xyz)) - def test_freq(self): """Test running a vibrational frequency calculation using xTB.""" self.job_6.execute_incore()