Merge branch 'main' into crest_adapter

Author: calvinp0

arc/job/adapters/ts/autotst_ts.py

@@ -19,8 +19,6 @@
 from arc.species.converter import xyz_from_data
 from arc.species.species import ARCSpecies, TSGuess, colliding_atoms
 
-HAS_AUTOTST = True
-
 if TYPE_CHECKING:
     from arc.level import Level
 
@@ -216,14 +214,10 @@ def execute_incore(self):
         """
         Execute a job incore.
         """
-        # 1) Check that ARC knows *which* Python to use for AutoTST
-        if not AUTOTST_PYTHON:
-            raise ModuleNotFoundError(
-                "settings['AUTOTST_PYTHON'] is not set. "
-                "ARC cannot run AutoTST as a subprocess without this. "
-                "Set AUTOTST_PYTHON in your ARC settings to the Python executable of your tst_env."
-            )
-
+        if not AUTOTST_PYTHON or not os.path.isfile(AUTOTST_PYTHON):
+            raise FileNotFoundError('AutoTST python executable was not found. '
+                                    'Make sure the tst_env exists and AUTOTST_PYTHON is configured. '
+                                    f'See {self.url} for more information, or use the Makefile provided with ARC.')
         self._log_job_execution()
         self.initial_time = self.initial_time if self.initial_time else datetime.datetime.now()
 

arc/species/converter_test.py

@@ -4203,7 +4203,7 @@ def test_modify_coords(self):
         new_xyz = converter.modify_coords(coords=xyz3, indices=indices, new_value=new_val,
                                           modification_type=modification_type, mol=mol3)
         self.assertTrue(almost_equal_coords_lists(new_xyz, expected_xyz))
-        self.assertAlmostEqual(converter.get_zmat_param_value(coords=new_xyz, indices=indices, mol=mol3), new_val, 4)
+        self.assertAlmostEqual(converter.get_zmat_param_value(coords=new_xyz, indices=indices, mol=mol3), new_val, 3)
 
         indices, new_val = [5, 2, 1], 160
         expected_xyz = {'symbols': ('O', 'C', 'C', 'S', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'),