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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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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
Not identifing H_abstraction family
#606
MichalKesl
opened
1 year ago
4
Call submit_job() recursively if the max num of job limit was reached
#605
alongd
closed
1 year ago
1
Micromamba install
#604
calvinp0
closed
1 year ago
1
Rename the output file of a recent opt job before post_sp_actions
#603
alongd
closed
1 year ago
1
Solve problems in arc's directed scans.
#602
kfir4444
closed
1 year ago
2
Openbabel
#601
kfir4444
closed
1 year ago
1
KinBot
#600
calvinp0
closed
1 year ago
1
Insufficient mem molpro
#599
calvinp0
closed
1 year ago
4
Changed the conversion of MB to Bytes to 1E6
#598
calvinp0
closed
1 year ago
1
Fix 1D rotor scan file names
#597
alongd
closed
1 year ago
1
Adapted the composite scan/freq/irc levels to G4
#596
alongd
closed
1 year ago
2
Fix H_Abstraction TS search heuristics for CH3 + RH <=> CH4 + R
#595
alongd
closed
1 year ago
6
Replace ":" in folder name when creating folders in the scale.py script
#594
alongd
closed
1 year ago
1
1D scan files are all saved as `[].png`
#593
alongd
closed
1 year ago
0
Atom mapping 2
#592
kfir4444
closed
1 year ago
1
Generate H Abstraction TSs for reactions with linear motifs
#591
alongd
closed
1 year ago
1
Allow heuristics TS generation for reactions with isomorphic reactants or products
#590
alongd
closed
1 year ago
2
fix KinBot install issue.
#589
kfir4444
closed
1 year ago
1
Square thermo parity plots
#588
alongd
closed
1 year ago
0
Updating devtool installation
#587
calvinp0
closed
1 year ago
1
Minor: Fixed explanatory comments when setting the submit file memory
#586
alongd
closed
1 year ago
3
submit.py renamed to arc_submit.py
#585
Rishav1707
closed
1 year ago
2
We should rename submit.py
#584
alongd
opened
1 year ago
1
BugFix: Opt IRC results using freq level if using a composite method
#583
alongd
closed
1 year ago
3
Updated years in License file
#582
alongd
closed
1 year ago
1
Passing the dict_values object caused the can't pickle issue
#581
kfir4444
closed
1 year ago
2
Updating env install bash script files to use alternative package managers if found
#580
calvinp0
closed
1 year ago
0
fixup GHP
#579
kfir4444
closed
1 year ago
1
Stable functional test
#578
kfir4444
opened
1 year ago
2
Fixup def2 tzvp
#577
kfir4444
closed
1 year ago
1
Error with syntax
#576
naddeu
closed
1 year ago
1
Use self.scan_res in Job adapter instead of redefining it
#575
alongd
closed
1 year ago
0
Codecov fixup
#574
kfir4444
closed
1 year ago
2
BugFix: Store the scan_path in the restart file
#573
alongd
closed
1 year ago
2
Parity plots should be drawn as squares to emphesize the pair values
#572
alongd
closed
1 year ago
0
Tests: Added test_determine_symmetry to common tests
#571
alongd
closed
1 year ago
4
Fix cairo
#570
kfir4444
closed
1 year ago
0
Relocate ts_adapters_by_rmg_family
#569
alongd
opened
1 year ago
0
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