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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Dockerfile Maintain RMG-Py 3.7
#792 opened Jun 29, 2025 by calvinp0 Loading…
4
Run CCS/VTZ for [H] instead of more complex WF methods Module: Main Module: Plotter Module: Scheduler Module: Species Module: SSH
#790 opened May 24, 2025 by alongd Loading…
Use the molecule repo instead of RMG for objects Module: Conformers Module: Converter Module Functional Module: Main Module: Mapping Module: Parser Module: Plotter Module: Processor Module: Scheduler Module: Species Module: SSH Module: trsh Troubleshooting
#789 opened May 9, 2025 by alongd Loading…
5
Don't gen xyz when checking if a species is monoatomic Module: Species Module: trsh Troubleshooting
#785 opened Apr 11, 2025 by alongd Loading…
1
Allow ARC to use mockter as a TS guess adapter Module: Scheduler
#784 opened Apr 8, 2025 by alongd Loading…
1
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…
Hydrolysis families and tests Module: Converter Module: Main Module: Mapping Module: Plotter Module: Processor Module: rmgdb Module: Scheduler Module: Species
#770 opened Nov 13, 2024 by LeenFahoum Loading…
47
Fix the normal mode displacement TS check Module: Converter Module: Mapping Module: Parser Module: Reaction Module: Scheduler Module: Species
#768 opened Oct 7, 2024 by alongd Loading…
8
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…
7
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…
Make Reaction atom_map a list of atom maps Module: Mapping Module: Reaction
#718 opened Dec 5, 2023 by alongd • Draft
Simplified rmgdb.loop_families() Module: rmgdb
#717 opened Dec 4, 2023 by alongd • Draft
1
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…
13
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…
8
Added a function to add backslash before a space Do not merge Module: Main
#541 opened Aug 10, 2022 by MichalKesl Loading…
1
15
Psi4 adapter Module: Job Topic: ESS Electronic Structure Software Type: Feature
#519 opened Jun 28, 2022 by kfir4444 Loading…
50
Bump numpy from 1.15.4 to 1.22.0 dependencies Pull requests that update a dependency file
#517 opened Jun 21, 2022 by dependabot bot Loading…
Don't initialize directed_scan_type in the rotor_dict to 'ess' Module: Conformers
#476 opened Oct 11, 2021 by alongd Loading…
1
ProTip! What’s not been updated in a month: updated:<2025-05-29.