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Issues list

ARC's troubleshooting: Orca's mdci error Type: Bug
#769 opened Nov 9, 2024 by NellyMitnik
@alongd
1
How to use ARC only on PC without clustering software? Type: Question Good for newcomers
#742 opened May 11, 2024 by OJ-0908
4
trsh: scan_qualitiy_check Type: Bug
#741 opened May 7, 2024 by NellyMitnik
parse_frequencies doesn't parse imaginary frequencies correctly. Good first issue Module: Parser Type: Bug
#739 opened Apr 27, 2024 by kfir4444
Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O Type: Bug
#738 opened Apr 15, 2024 by kfir4444
1
Consider implementing MRCC Type: Feature
#731 opened Feb 12, 2024 by alongd
Unblocking Python 3.11 Type: Feature
#725 opened Jan 18, 2024 by alongd
ARC conda environment is too stiff to be created Type: Question Good for newcomers
#707 opened Oct 17, 2023 by wangdu817
2
ARC didn't find a correct conformer for a singlet carbene species Type: Bug
#700 opened Sep 3, 2023 by alongd
Implement the HEAT protocol Type: Feature
#697 opened Aug 29, 2023 by alongd
ARC's report of currently running jobs Good first issue Type: Feature
#694 opened Aug 21, 2023 by alongd
Bad Conformer Id error Type: Bug
#685 opened Jul 19, 2023 by hwpang
1
ARCSpecies does not show atom labels for the mol object if it was generated from a species_dict Good first issue Module: Species Topic: RMG Topic: 2D representation Type: Bug Type: Error Type: Risk of Error
#675 opened Jun 13, 2023 by kfir4444
Trsh Orca auxilliary basis demand Type: Bug
#665 opened Jun 1, 2023 by Lilachn91
@Lilachn91
1
Using bruteforce torsional scans blocks up servers storange and queue Type: Bug
#660 opened May 21, 2023 by kfir4444
ARC uses a fine grid although it deduced that it shouldn't Type: Bug
#659 opened May 20, 2023 by alongd
Updating to 6.6.0 XTB Type: Feature
#655 opened May 12, 2023 by calvinp0
2
TypeError: 'NoneType' object is not iterable Type: Bug
#645 opened Apr 19, 2023 by calvinp0
ConverterError in a species from the RMGDB Module: Converter Module: Species Type: Bug
#639 opened Apr 10, 2023 by kfir4444
Receiving KeyError: 3 during ARC Restart Type: Bug
#632 opened Apr 3, 2023 by calvinp0
1
3
ARCReaction instance creation error from RMGDB Type: Bug
#625 opened Mar 26, 2023 by kfir4444
Receiving KeyError: '1' when attempting arcrestart Type: Bug
#624 opened Mar 25, 2023 by calvinp0
4
Receiving KeyError: conformers when attempting to arcrestart Type: Bug
#622 opened Mar 25, 2023 by calvinp0
1
4
Not identifing H_abstraction family Type: Bug
#606 opened Mar 6, 2023 by MichalKesl
@alongd
4
We should rename submit.py Good first issue Type: Feature
#584 opened Dec 26, 2022 by alongd
1
@JintaoWu98
1
ProTip! Adding no:label will show everything without a label.