Scan l103 #687
Scan l103 #687
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Codecov Report
@@ Coverage Diff @@
## main #687 +/- ##
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+ Coverage 73.28% 73.48% +0.19%
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Files 99 99
Lines 26558 26576 +18
Branches 5538 5539 +1
==========================================
+ Hits 19464 19530 +66
+ Misses 5746 5681 -65
- Partials 1348 1365 +17
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arc/scheduler_test.py
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When I run the whole test file locally, I have the following error that I am not familiar with. Not sure if it is crucial.
======================================================================
ERROR: test_check_rxn_e0_by_spc (__main__.TestScheduler)
Test the check_rxn_e0_by_spc() method.
----------------------------------------------------------------------
Traceback (most recent call last):
File "/Users/user/Desktop/New/ARC/arc/scheduler_test.py", line 693, in test_check_rxn_e0_by_spc
'arc_project_for_testing_delete_after_usage6'),
File "/Users/user/Desktop/New/ARC/arc/job/factory.py", line 209, in job_factory
xyz=xyz,
File "/Users/user/Desktop/New/ARC/arc/job/adapters/gaussian.py", line 195, in __init__
xyz=xyz,
File "/Users/user/Desktop/New/ARC/arc/job/adapters/common.py", line 209, in _initialize_adapter
if obj.execution_type != 'incore' and obj.job_adapter in obj.ess_settings.keys():
AttributeError: 'NoneType' object has no attribute 'keys'
| @@ -2653,25 +2653,24 @@ def check_scan_job(self, | |||
| label (str): The species label. | |||
| job (JobAdapter): The rotor scan job object. | |||
| """ | |||
| # If the job has not converged, troubleshoot ESS. | |||
| # Besides, according to the experience, 'Internal coordinate error' cannot be handled by | |||
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Would you like to keep the comment here? As a new user here, I don't know 'Internal coordinate error' cannot be handled by troubleshoot_ess() for scan jobs. With that in mind, I understand why you modify the code into the updated format.
arc/scheduler.py
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| @@ -2727,7 +2728,7 @@ def check_scan_job(self, | |||
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| if invalidate: | |||
| self.species_dict[label].rotors_dict[job.rotor_index]['success'] = False | |||
| self.species_dict[label].rotors_dict[job.rotor_index]['invalidation_reason'] = invalidation_reason | |||
| # self.species_dict[label].rotors_dict[job.rotor_index]['invalidation_reason'] = invalidation_reason | |||
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@alongd Do you want to remove this comment if it is not required?
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I'm not sure why I left this commented out, I'll un-comment it
Invalidate scan jobs that failed with internal coordinate error (L103)
A test was added