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Tests: Adaptation to Scheduler tests
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arc/scheduler_test.py

Lines changed: 2 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -695,13 +695,8 @@ def test_check_rxn_e0_by_spc(self):
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'arc_project_for_testing_delete_after_usage6'),
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)
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job_1.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_nC3H7-iC3H7.out')
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check_ts(reaction=rxn, verbose=True, job=job_1, checks=['freq'])
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self.assertEqual(rxn.ts_species.ts_checks,
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{'E0': None, 'e_elect': True, 'IRC': None, 'freq': True, 'NMD': True, 'warnings': ''})
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sched.check_rxn_e0_by_spc('TS0')
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self.assertEqual(rxn.ts_species.ts_checks,
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{'E0': True, 'e_elect': True, 'IRC': None, 'freq': True, 'NMD': True, 'warnings': ''})
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check_ts(reaction=rxn, verbose=True, job=job_1, checks=['NMD'])
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self.assertEqual(rxn.ts_species.ts_checks, {'E0': None, 'e_elect': True, 'IRC': None, 'freq': True, 'NMD': False, 'warnings': ''})
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def test_save_e_elect(self):
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"""Test the save_e_elect() method."""

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