Skip to content

Commit

Permalink
Removed Sella test due to package instability
Browse files Browse the repository at this point in the history
Removed TS opt test for xTB via Sella
  • Loading branch information
alongd committed Jun 20, 2024
1 parent 3631196 commit b4fdefa
Showing 1 changed file with 0 additions and 6 deletions.
6 changes: 0 additions & 6 deletions arc/job/adapters/xtb_test.py
Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand Down

0 comments on commit b4fdefa

Please sign in to comment.