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Azure server#689

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calvinp0 wants to merge 31 commits intomainReactionMechanismGenerator/ARC:mainfrom AzureServerReactionMechanismGenerator/ARC:AzureServerCopy head branch name to clipboard

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Commits on Mar 18, 2024

• ARC Env: RapidFuzz

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  calvinp0

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• [WIP] Basis Set Dataframe

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  calvinp0

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• Adapter Update: SSH fix, Submit Memory correction, SLURM submit memory change, SSH File Download Correction, Null Byte Read, Remote Remove Files

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  calvinp0

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• QChem IRC Software Support Recognition

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  calvinp0

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• SSH Improvement

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  calvinp0

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• XYZ to Smiles: Warning Update to Possible Valence

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• Vectors: Reading coords that are in string format using regex

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• Species: Get number of heavy atoms for TSGuess

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

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  calvinp0

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• submit.py & settings.py: Updated for SLURM and AZURE

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• Scheduler: Import JobError, JobError Exception, Rerunning Job, Removing Remote Files, Checking Opt Jobs, Troubleshooting Conformers, Question Regarding not okay freq, Rerunning fine opt jobs

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  calvinp0

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• Parser: QUESTION - RAISE_ERROR, parse_normal_mode_displacement QChem, parse_1d_scan_coords QChem, parse_trajectory QChem, parse_args QChem

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• QChem Adapter

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• trsh QCHEM & MOLPRO

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• Molpro Adapter

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• [WIP] QChem Test

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• [WIP] Molpro Test

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• main_test

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• level_test

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• [Temp] Change CACHE_NUMBER

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  calvinp0

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• Adapter: total submit memory fix

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• QChem Adapter: Updated Tests

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• TrshMolpro: Parse new array length memory

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• TrshTEST

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• mainTEST

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• parserTEST: Updated normal mode displacement test

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• submitTEST

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  calvinp0

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• parser: Fixed parse_trajectory for QCHEM

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• Adapter: Submit Memory Fix

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• TrshQCHEM: Added Minimization Error

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  calvinp0

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• parser: Fixed elif statement in parse_normal_mode_displacement - changed bool argument

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