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ReactionMechanismGenerator
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ARC
ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Don't report convergence for IRC species
#705
alongd
closed
9 months ago
1
Changed the default of load_families_only
#704
kfir4444
closed
9 months ago
1
Fail to copy reaction
#703
kfir4444
closed
9 months ago
0
rmgdb object does not load families if they are already loaded
#702
kfir4444
closed
9 months ago
2
Fixed: allow mutiple scissions in the atom mapping process.
#701
kfir4444
closed
9 months ago
4
ARC didn't find a correct conformer for a singlet carbene species
#700
alongd
opened
10 months ago
0
Allowing atom mapping of molecules with multiplicity of the same species in the output.
#699
kfir4444
closed
10 months ago
3
Fix Molpro opt input file
#698
alongd
closed
9 months ago
1
Implement the HEAT protocol
#697
alongd
opened
10 months ago
0
Make sure to update, upgrate and autoremove before latex installation
#696
kfir4444
closed
10 months ago
1
Added a `Linear` TS search job adapter
#695
alongd
opened
10 months ago
1
ARC's report of currently running jobs
#694
alongd
opened
10 months ago
0
Avoid using number of processes in confermers job
#693
NellyMitnik
opened
10 months ago
0
Update coord conver
#692
JintaoWu98
closed
10 months ago
4
AutoTST Adapter: Deprecated Tests
#691
alongd
closed
11 months ago
1
Improved TS energy checks
#690
alongd
closed
9 months ago
2
Azure server
#689
calvinp0
opened
11 months ago
1
Load reaction correctly from an ARC restart
#688
alongd
closed
10 months ago
1
Scan l103
#687
alongd
closed
9 months ago
1
Reset species output paths when deleting all species jobs
#686
alongd
closed
11 months ago
1
Bad Conformer Id error
#685
hwpang
opened
11 months ago
1
Keep the provided species label when loading from YAML
#684
alongd
closed
10 months ago
1
Consider the project directory when reading ARCSpecies or TSGuess xyz
#683
alongd
closed
1 year ago
1
Don't consider conformers for which RDKit could not compute energy
#682
alongd
closed
10 months ago
1
ValueError in the "coordinates conversions" tutoial
#681
JintaoWu98
closed
10 months ago
4
Another round of atom mapping fixes
#680
kfir4444
closed
1 year ago
1
Created cheat_sheet function to check if smiles is in cheat sheets
#679
MichalKesl
closed
1 year ago
1
Load running jobs' xyz as dict from restart
#678
alongd
closed
1 year ago
1
Change CI cleaning
#677
kfir4444
closed
1 year ago
1
Credit Modification
#676
kfir4444
closed
1 year ago
1
ARCSpecies does not show atom labels for the mol object if it was generated from a `species_dict`
#675
kfir4444
opened
1 year ago
0
" Q-Chem fatal error occurred in module qparser/new_read_rem.C, line 591:".
#674
calvinp0
closed
11 months ago
0
Test
#673
calvinp0
closed
1 year ago
0
Atom Mapping Fixup
#672
kfir4444
closed
1 year ago
1
Am fixup
#671
kfir4444
closed
1 year ago
1
Gaussian Troubleshoot Combinations Improvement
#670
calvinp0
closed
7 months ago
1
Fixed the parity plot function legend settings
#669
MichalKesl
closed
1 year ago
5
Make sure that determining rotors twice doesn't cause an issue.
#668
kfir4444
closed
1 year ago
1
Adjusted CI step to clean as much of the ubunutu image as possible
#667
calvinp0
closed
1 year ago
1
Added solvation option to Orca job adapter
#666
alongd
closed
8 months ago
3
Trsh Orca auxilliary basis demand
#665
Lilachn91
opened
1 year ago
1
Fixes TS E0 checks
#664
alongd
closed
1 year ago
3
Read a mol repr from an Arkane YAML file if given
#663
alongd
closed
1 year ago
1
Changing MOPAC channel
#662
calvinp0
closed
1 year ago
1
Improvement of Gaussian Troubleshooting
#661
calvinp0
closed
1 year ago
1
Using bruteforce torsional scans blocks up servers storange and queue
#660
kfir4444
opened
1 year ago
0
ARC uses a fine grid although it deduced that it shouldn't
#659
alongd
opened
1 year ago
0
Test: __str__ function in arc/statmech/arkane
#658
kfir4444
closed
1 year ago
2
Added an option to specify the TS adapters in the input file
#657
alongd
closed
1 year ago
1
Added support for additional methods
#656
alongd
closed
1 year ago
2
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