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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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Fixed ase to version 3.22.1
#755
kfir4444
opened
11 hours ago
1
Added a module for working with RMG reaction families
#754
alongd
opened
1 day ago
0
Change ase version
#753
kfir4444
closed
1 day ago
1
Don't consider atoms in a ring as distinct groups for symmetry
#752
alongd
closed
1 day ago
1
Reduce clutter in restart dict
#751
alongd
closed
1 day ago
1
Added assign_frequency_scale_factor() to Level
#750
alongd
opened
6 days ago
1
Don't run freq for IRC species
#749
alongd
closed
1 day ago
1
Fixed the sella env
#748
kfir4444
closed
1 week ago
1
Removed Sella test due to package instability
#747
alongd
closed
1 week ago
2
Modified MRCI implementation in Molpro adapter
#746
alongd
opened
1 week ago
2
Use the WELL_GAP constant in conformers
#745
alongd
closed
1 week ago
1
Don't execute jobs on a server if the maximum job limit has been reached
#744
alongd
closed
1 week ago
1
Report energy in `conformers_before_optimization.txt`
#743
JintaoWu98
opened
1 month ago
2
How to use ARC only on PC without clustering software?
#742
OJ-0908
opened
1 month ago
4
trsh: scan_qualitiy_check
#741
NellyMitnik
opened
1 month ago
0
Small atom mapping debugging
#740
kfir4444
opened
1 month ago
1
parse_frequencies doesn't parse imaginary frequencies correctly.
#739
kfir4444
opened
2 months ago
0
Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O
#738
kfir4444
opened
2 months ago
1
conformer search with solvation effect
#737
JintaoWu98
opened
4 months ago
1
Modified Cl2 xyz
#736
kfir4444
closed
1 month ago
2
Define output dict for multi species in main.py
#735
JintaoWu98
closed
2 months ago
4
Settings update
#734
calvinp0
opened
4 months ago
0
Docker CI Skip No Push Step if Merge
#733
calvinp0
closed
4 months ago
1
Dockerfile Update - Julia
#732
calvinp0
closed
4 months ago
1
Consider implementing MRCC
#731
alongd
opened
4 months ago
0
Added Disk Space Cleaning Tool
#730
calvinp0
closed
4 months ago
1
To rxn smiles
#729
kfir4444
closed
4 months ago
1
Docker julia
#728
calvinp0
closed
4 months ago
1
Changed the permissions of the directory mount
#727
calvinp0
closed
4 months ago
1
Updating Dockerfile
#726
calvinp0
closed
5 months ago
1
Unblocking Python 3.11
#725
alongd
opened
5 months ago
0
Multi species
#724
JintaoWu98
closed
5 months ago
6
Special chars creating submit issues
#723
calvinp0
closed
6 months ago
1
trsh logic change in run_job func call
#722
calvinp0
closed
6 months ago
1
Updated args['trsh'] if condition
#721
calvinp0
closed
6 months ago
1
Removing file 1 and file 2 from Molpro's input file
#720
MichalKesl
closed
6 months ago
2
Queue change - PBS
#719
calvinp0
closed
4 months ago
1
Make Reaction atom_map a list of atom maps
#718
alongd
opened
7 months ago
0
Simplified rmgdb.loop_families()
#717
alongd
opened
7 months ago
0
Gauss trsh fix
#716
calvinp0
closed
7 months ago
1
Various TS check improvements
#715
alongd
closed
7 months ago
2
Additional Tests for Trsh, Common and Gaussian
#714
calvinp0
closed
7 months ago
1
Gauss Trsh Fixes
#713
calvinp0
closed
7 months ago
2
QChem Adapter & Molpro Updates
#712
calvinp0
opened
7 months ago
1
Sella env fix
#711
calvinp0
closed
7 months ago
1
Dockerfile
#710
calvinp0
closed
8 months ago
1
Orca 5 sol
#709
Lilachn91
closed
8 months ago
1
Report electronic energy in an output file
#708
JintaoWu98
closed
8 months ago
1
ARC conda environment is too stiff to be created
#707
wangdu817
opened
8 months ago
2
We should implement the HEAT protocol in ARC
#706
alongd
closed
7 months ago
1
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