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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

Adapt parse_nd_scan_energies() to a slightly different Gaussian 2D scan format Module: Parser
#777 opened Dec 6, 2024 by alongd Loading…
1
Hydrolysis families and tests Module: Main Module: Mapping Module: rmgdb Module: Scheduler Module: Species
#770 opened Nov 13, 2024 by LeenFahoum Loading…
14
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
Increasing opt maxcycles for fine opt
#761 opened Aug 11, 2024 by calvinp0 Loading…
3
Added a module for working with RMG reaction families Module: Converter Module: Main Module: Mapping Module: Plotter Module: Processor Module: rmgdb Module: Scheduler Module: Species
#754 opened Jul 2, 2024 by alongd Loading…
41
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…
6
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…
11
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
Update the environment to reflect the addition of RMS into RMG Type: Risk of Error
#475 opened Oct 8, 2021 by xiaoruiDong Loading…
@xiaoruiDong
2
Improve multiplicity handling in Species and Reaction
#443 opened Feb 3, 2021 by alongd Loading…
Use "calcfc" in Gaussian only for non monoatomic species
#436 opened Nov 1, 2020 by alongd Loading…
1
4
Initiated jobs
#431 opened Oct 10, 2020 by dranasinghe Loading…
7
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