Azure server by calvinp0 · Pull Request #689 · ReactionMechanismGenerator/ARC

ARC Env: RapidFuzz

calvinp0

committed

[WIP] Basis Set Dataframe

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

calvinp0

committed

QChem IRC Software Support Recognition

calvinp0

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SSH Improvement

calvinp0

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XYZ to Smiles: Warning Update to Possible Valence

calvinp0

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Vectors: Reading coords that are in string format using regex

calvinp0

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Species: Get number of heavy atoms for TSGuess

calvinp0

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

calvinp0

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

calvinp0

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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

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

calvinp0

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QChem Adapter

calvinp0

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trsh QCHEM & MOLPRO

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Molpro Adapter

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[WIP] QChem Test

calvinp0

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[WIP] Molpro Test

calvinp0

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main_test

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level_test

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[Temp] Change CACHE_NUMBER

calvinp0

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Adapter: total submit memory fix

calvinp0

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QChem Adapter: Updated Tests

calvinp0

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TrshMolpro: Parse new array length memory

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TrshTEST

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mainTEST

calvinp0

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parserTEST: Updated normal mode displacement test

calvinp0

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submitTEST

calvinp0

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parser: Fixed parse_trajectory for QCHEM

calvinp0

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Adapter: Submit Memory Fix

calvinp0

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TrshQCHEM: Added Minimization Error

calvinp0

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parser: Fixed elif statement in parse_normal_mode_displacement - changed bool argument

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Azure server#689

Azure server#689
calvinp0 wants to merge 31 commits intomainfrom
AzureServer

Commits on Mar 18, 2024

ARC Env: RapidFuzz

[WIP] Basis Set Dataframe

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

QChem IRC Software Support Recognition

SSH Improvement

XYZ to Smiles: Warning Update to Possible Valence

Vectors: Reading coords that are in string format using regex

Species: Get number of heavy atoms for TSGuess

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

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

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

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

QChem Adapter

trsh QCHEM & MOLPRO

Molpro Adapter

[WIP] QChem Test

[WIP] Molpro Test

main_test

level_test

[Temp] Change CACHE_NUMBER

Adapter: total submit memory fix

QChem Adapter: Updated Tests

TrshMolpro: Parse new array length memory

TrshTEST

mainTEST

parserTEST: Updated normal mode displacement test

submitTEST

parser: Fixed parse_trajectory for QCHEM

Adapter: Submit Memory Fix

TrshQCHEM: Added Minimization Error

parser: Fixed elif statement in parse_normal_mode_displacement - changed bool argument

Azure server#689calvinp0 wants to merge 31 commits intomainReactionMechanismGenerator/ARC:mainfrom AzureServerReactionMechanismGenerator/ARC:AzureServerCopy head branch name to clipboard

Commits

Commits on Mar 18, 2024

Azure server#689
calvinp0 wants to merge 31 commits intomainfrom
AzureServer