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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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Added support for additional methods
#656
alongd
closed
1 year ago
2
Updating to 6.6.0 XTB
#655
calvinp0
opened
1 year ago
2
Call check_scan_job() also if the directed_scan_type is `None`
#654
alongd
closed
1 year ago
1
Only process
#653
alongd
opened
1 year ago
1
Fix env
#652
kfir4444
closed
1 year ago
4
Fix the molpro input file memory
#651
alongd
closed
1 year ago
7
Make sure that parse_xyz returns a dict xyz
#650
kfir4444
closed
1 year ago
1
Changed a ValueError in h_abstraciton heuristics into a warning
#649
alongd
closed
1 year ago
1
CI Improvement
#648
calvinp0
closed
1 year ago
1
Deploy
#647
kfir4444
closed
1 year ago
1
moved legend to the side in parity plots
#646
kfir4444
closed
1 year ago
1
TypeError: 'NoneType' object is not iterable
#645
calvinp0
opened
1 year ago
0
Minor PBS Server improvements
#644
calvinp0
closed
1 year ago
1
Importing local settings will now check if pytest is active
#643
calvinp0
closed
1 year ago
1
Refactoring H_Abstraction Code
#642
calvinp0
closed
1 year ago
2
auto tst command fix
#641
calvinp0
closed
1 year ago
1
PBS Server Update
#640
calvinp0
closed
1 year ago
1
ConverterError in a species from the RMGDB
#639
kfir4444
opened
1 year ago
0
bc_length: ZeroDivisionError: float division by zero
#638
calvinp0
closed
1 year ago
2
Don't continue to process conformers if one is being troubleshooted
#637
alongd
closed
1 year ago
2
opt (composite) job runs twice due to an unconverged conformer
#636
alongd
closed
1 year ago
0
ARC fails with job_type `irc` if QChem is only available
#635
calvinp0
closed
11 months ago
2
Commented out the reset of the job_dict conformers
#634
calvinp0
closed
8 months ago
2
PBS Memory Conversion
#633
calvinp0
closed
1 year ago
1
Receiving `KeyError: 3` during ARC Restart
#632
calvinp0
opened
1 year ago
3
IndexError: List Index Out of Range
#631
calvinp0
closed
1 year ago
5
Minor memory trsh improvement
#630
alongd
closed
1 year ago
1
Parity plots legend should be outside the plot area
#629
galibar98
closed
11 months ago
4
Extracted sorting indices and sort the plot by them
#628
kfir4444
closed
1 year ago
1
Added another phrase for Gaussian trsh
#627
alongd
closed
1 year ago
1
Added 'is not None' to if conditions
#626
calvinp0
closed
1 year ago
2
ARCReaction instance creation error from RMGDB
#625
kfir4444
opened
1 year ago
0
Receiving KeyError: '1' when attempting `arcrestart`
#624
calvinp0
opened
1 year ago
4
Receiving KeyError: '0' when attempting `arcrestart`
#623
calvinp0
closed
1 year ago
4
Receiving KeyError: `conformers` when attempting to `arcrestart`
#622
calvinp0
opened
1 year ago
4
A few patches to the restart
#621
alongd
closed
1 year ago
1
Make sure `level_of_theory` is a `Level` instance if applicable
#620
alongd
closed
1 year ago
1
Changed if isinstance(level_of_theory, Level)
#619
calvinp0
closed
1 year ago
2
Replacing if level_of_theory is not None with if isinstance(level_of_theory, Level)
#618
calvinp0
closed
1 year ago
0
Docs latex fixup
#617
kfir4444
closed
1 year ago
1
Fixup: github pages
#616
kfir4444
closed
1 year ago
1
Capture `ConverterError`s in molecules_from_xyz()
#615
alongd
closed
1 year ago
2
Corrected Ketoenol family label in job adapters common
#614
alongd
closed
1 year ago
2
Modify tani env
#613
kfir4444
closed
1 year ago
2
Only add a species to the thermo library if requested
#612
alongd
closed
1 year ago
1
Don't trsh conformer isomorphism if no XYZ is given
#611
alongd
closed
1 year ago
1
ARC accept multiple types for `level`.
#610
kfir4444
closed
1 year ago
1
Fix Reaction.get_element_mass()
#609
alongd
closed
1 year ago
1
Fix tani freq
#608
kfir4444
closed
1 year ago
1
Make parse_1d_scan_coords() more robust
#607
alongd
closed
1 year ago
2
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