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Merged
alongd merged 2 commits into from
Jan 16, 2026
+5 −10
Merged

Improve AutoTST dependency handling in job execution #816

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44ef3ce
Improve AutoTST dependency handling in job execution
calvinp0 Jan 15, 2026
0c604e8
Reduces z-matrix parameter comparison precision
calvinp0 Jan 15, 2026
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13 changes: 4 additions & 9 deletions arc/job/adapters/ts/autotst_ts.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,12 +19,6 @@
from arc.species.converter import xyz_from_data
from arc.species.species import ARCSpecies, TSGuess, colliding_atoms

HAS_AUTOTST = True
try:
from autotst.reaction import Reaction as AutoTST_Reaction
except (ImportError, ModuleNotFoundError):
HAS_AUTOTST = False

if TYPE_CHECKING:
from arc.level import Level

Expand Down Expand Up @@ -218,9 +212,10 @@ def execute_incore(self):
"""
Execute a job incore.
"""
if not HAS_AUTOTST:
raise ModuleNotFoundError(f'Could not import AutoTST, make sure it is properly installed.\n'
f'See {self.url} for more information, or use the Makefile provided with ARC.')
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()

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2 changes: 1 addition & 1 deletion arc/species/converter_test.py
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Expand Up @@ -4184,7 +4184,7 @@ 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'),
Expand Down
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