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Pull requests: ReactionMechanismGenerator/ARC

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Pull requests list

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: Mapping Module: Reaction Module: rmgdb Module: Species
#695 opened Aug 21, 2023 by alongd • Draft
10
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
Minor: Optional output zmat after modify_coords
#405 opened Jun 17, 2020 by oscarwumit Loading…
8
Fix missing path debug Topic: Arkane Type: Bug
#395 opened May 12, 2020 by amarkpayne Loading…
@amarkpayne
3
Allow user to input paths to previous jobs Module: Main Module: Processor Type: Feature
#393 opened May 7, 2020 by amarkpayne Loading…
1
@amarkpayne
8
SSH improvement phase2 Module: Job Module: SSH Topic: Server Type: Risk of Error
#390 opened May 6, 2020 by xiaoruiDong Loading…
@xiaoruiDong
19
Use adaptive OneDMin radii
#131 opened May 9, 2019 by alongd Loading…
15
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