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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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mamba to conda
#775
kfir4444
closed
1 week ago
1
fix minoforge issue in cache job
#774
kfir4444
closed
1 week ago
1
Miniforge releases will NOT build Mambaforge
#773
kfir4444
closed
1 week ago
1
Docs
#772
kfir4444
closed
1 week ago
1
Conf opt docs
#771
kfir4444
closed
1 week ago
1
Hydrolysis families and tests
#770
LeenFahoum
opened
2 weeks ago
0
ARC's troubleshooting: Orca's mdci error
#769
NellyMitnik
opened
2 weeks ago
1
Fix the normal mode displacement TS check
#768
alongd
opened
1 month ago
1
Define `set_rdkit_ring_dihedrals` and make test
#767
JintaoWu98
opened
2 months ago
1
Define conformer single point calculation after optimization
#766
JintaoWu98
closed
3 weeks ago
1
Optimize conformer comparison algorithm
#765
JintaoWu98
closed
2 months ago
1
Gaussian Troubleshooting Cleanup
#764
calvinp0
closed
2 months ago
1
Avoid crushing when can't trsh scan
#763
alongd
closed
3 months ago
1
Added an example for using Mockter
#762
alongd
closed
3 months ago
1
Increasing opt maxcycles for fine opt
#761
calvinp0
opened
3 months ago
2
Use output consistently throughout main
#760
alongd
closed
3 months ago
1
Added Mockter - a dummy job adapter for testing and debug
#759
alongd
closed
3 months ago
1
Gaussian unconverge trsh
#758
calvinp0
closed
3 months ago
1
Conf sampling
#757
JintaoWu98
closed
4 months ago
1
O2 perception
#756
alongd
closed
4 months ago
1
Fixed ase to version 3.22.1
#755
kfir4444
closed
4 months ago
1
Added a module for working with RMG reaction families
#754
alongd
opened
5 months ago
0
Change ase version
#753
kfir4444
closed
5 months ago
1
Don't consider atoms in a ring as distinct groups for symmetry
#752
alongd
closed
4 months ago
1
Reduce clutter in restart dict
#751
alongd
closed
5 months ago
1
Added assign_frequency_scale_factor() to Level
#750
alongd
closed
4 months ago
1
Don't run freq for IRC species
#749
alongd
closed
5 months ago
1
Fixed the sella env
#748
kfir4444
closed
5 months ago
1
Removed Sella test due to package instability
#747
alongd
closed
5 months ago
2
Modified MRCI implementation in Molpro and Orca adapters
#746
alongd
opened
5 months ago
2
Use the WELL_GAP constant in conformers
#745
alongd
closed
5 months ago
1
Don't execute jobs on a server if the maximum job limit has been reached
#744
alongd
closed
5 months ago
1
Report energy in `conformers_before_optimization.txt`
#743
JintaoWu98
closed
2 months ago
2
How to use ARC only on PC without clustering software?
#742
OJ-0908
opened
6 months ago
4
trsh: scan_qualitiy_check
#741
NellyMitnik
opened
6 months ago
0
Small atom mapping debugging
#740
kfir4444
opened
6 months ago
1
parse_frequencies doesn't parse imaginary frequencies correctly.
#739
kfir4444
opened
7 months ago
0
Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O
#738
kfir4444
opened
7 months ago
1
conformer search with solvation effect
#737
JintaoWu98
opened
9 months ago
1
Modified Cl2 xyz
#736
kfir4444
closed
6 months ago
2
Define output dict for multi species in main.py
#735
JintaoWu98
closed
7 months ago
4
Settings update
#734
calvinp0
opened
9 months ago
0
Docker CI Skip No Push Step if Merge
#733
calvinp0
closed
9 months ago
1
Dockerfile Update - Julia
#732
calvinp0
closed
9 months ago
1
Consider implementing MRCC
#731
alongd
opened
9 months ago
0
Added Disk Space Cleaning Tool
#730
calvinp0
closed
9 months ago
1
To rxn smiles
#729
kfir4444
closed
9 months ago
1
Docker julia
#728
calvinp0
closed
9 months ago
1
Changed the permissions of the directory mount
#727
calvinp0
closed
9 months ago
1
Updating Dockerfile
#726
calvinp0
closed
10 months ago
1
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