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QChem Adapter & Molpro Updates#712

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calvinp0 wants to merge 31 commits intomainReactionMechanismGenerator/ARC:mainfrom qchemReactionMechanismGenerator/ARC:qchemCopy head branch name to clipboard

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Commits on Feb 14, 2024

• job killed by walltime recognition

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• Due to Zeus issues, checking if submission is true

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• Adjustments for non-submissions

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• It appears that when the function is using an OPT job to get an SP, it attempts to consider all the OPT job but does not determine whether the OPT job has a status of done

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• It appears that when we submit the coords of a job (job.xyz) it is in string format sometimes. This additional if and regex statement will convert the string to a tuple, if possible

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• only check qstat if zeus

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• Updating trh server queue

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• asis Set Dataframe

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• Updated Adapter Mem Test - SLURM

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• Molpro Adapter

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• QChem Adapter & Tests

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• Updated Trsh and Trsh Tests

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• Added QChem to be able to do IRC

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• Added azure in ess settings

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• QChem Normal Mode Displacement

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• Scheduler Updates and Changes

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• Various Settings Changes

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• Updating submit.py to support AZURE Slurm

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• [WIP] Getting the Internal Coordinates for QChem - Still not operational

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• Species: Get number of heavy atoms for TSGuess

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• XYZ to Smiles: Warning Update to Possible Valence

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• Update ARC Environment

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• Updated CI wont use arc cache if env file updated

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• Removed: remove_remote_files

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• Update spelling

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• Molpro Mem/CPU Change Tests

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• deduce software - irc

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• molpro test updates

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• Updates

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Commits on Feb 22, 2024

• Updates

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• Updates

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