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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

ORCA Freq Parser (TS)
#818 opened Jan 7, 2026 by calvinp0 Loading…
1
Mutated conformer jobs issue Module: Scheduler
#817 opened Jan 7, 2026 by calvinp0 Loading…
2
Improve AutoTST dependency handling in job execution
#816 opened Jan 7, 2026 by calvinp0 Loading…
1
Updated ARC PBS to recognise Zeus submission error Module: Local
#815 opened Jan 7, 2026 by calvinp0 Loading…
1
Arkane matching method name
#814 opened Jan 6, 2026 by calvinp0 Loading…
8
CREST Adapter Module: Converter Module: Species
#807 opened Nov 27, 2025 by calvinp0 Loading…
29
Fix duplicate degeneracy multiplication and add training rules to kinetics families
#803 opened Oct 16, 2025 by Copilot AI • Draft
@calvinp0
1
Enable multiprocessing Module: Conformers Module: Scheduler
#801 opened Sep 29, 2025 by calvinp0 Loading…
4
Added combininig xyz's based on internal coordinates Module: Converter
#799 opened Sep 17, 2025 by kfir4444 Loading…
5
Hydrogen bond structures Module: Converter
#783 opened Mar 6, 2025 by alongd • Draft
1
Support ARCSpecies in to_Rdkit_mol Module: Converter
#782 opened Feb 12, 2025 by kfir4444 Loading…
Define set_rdkit_ring_dihedrals and make test Module: Conformers Module: Converter Module: Plotter
#767 opened Sep 29, 2024 by JintaoWu98 Loading…
11
Modified MRCI implementation in Molpro and Orca adapters examples Module: Parser Module: Scheduler Module: Species Module: trsh Troubleshooting
#746 opened Jun 20, 2024 by alongd Loading…
11
Small atom mapping debugging Module: Mapping
#740 opened May 6, 2024 by kfir4444 Loading…
4
conformer search with solvation effect Module: Conformers Module: Main Module: Scheduler Module: Species
#737 opened Mar 4, 2024 by JintaoWu98 Loading…
1
Settings update
#734 opened Feb 14, 2024 by calvinp0 Loading…
QChem Adapter & Molpro Updates Module: Converter Module: Local Module: Main Module: Mapping Module: Parser Module: Plotter Module: Scheduler Module: Species Module: trsh Troubleshooting
#712 opened Nov 14, 2023 by calvinp0 Loading…
27
Added a Linear TS search job adapter Module: Converter Module: Mapping Module: Reaction Module: rmgdb Module: Species
#695 opened Aug 21, 2023 by alongd Loading…
15
Avoid using number of processes in confermers job
#693 opened Aug 21, 2023 by NellyMitnik Loading…
Azure server Module: Conformers Module: Converter Module: Main Module: Parser Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting Topic: ESS Electronic Structure Software Topic: Server Type: Code Organization Type: Environment Type: trsh Troubleshooting
#689 opened Jul 30, 2023 by calvinp0 Loading…
@calvinp0 @kfir4444
88
Only process Module: Main Module: Plotter Module: Scheduler Module: Species
#653 opened May 10, 2023 by alongd Loading…
11
Added a function to add backslash before a space Do not merge Module: Main
#541 opened Aug 10, 2022 by MichalKesl Loading…
1
21
Psi4 adapter Module: Job Topic: ESS Electronic Structure Software Type: Feature
#519 opened Jun 28, 2022 by kfir4444 Loading…
50
Don't initialize directed_scan_type in the rotor_dict to 'ess' Module: Conformers
#476 opened Oct 11, 2021 by alongd Loading…
1
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