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1 parent 9fb9764 commit e55dd26Copy full SHA for e55dd26
arc/statmech/arkane_test.py
@@ -154,8 +154,8 @@ def test_generate_arkane_input(self):
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input_path = os.path.join(statmech_dir, 'input.py')
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expected_lines = ["#!/usr/bin/env python",
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"title = 'Arkane kinetics calculation'",
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- " structure=SMILES('C[NH]'))",
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- " structure=SMILES('[CH2]N'))",
+ " structure=SMILES('C[NH]'), spinMultiplicity=2)",
+ " structure=SMILES('[CH2]N'), spinMultiplicity=2)",
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" label='CH3NH <=> CH2NH2',",
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" reactants=['CH3NH'],",
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" products=['CH2NH2'],",
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