ReactionMechanismGenerator/ARC

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ARC - Automatic Rate Calculator

Stars: 51
Forks: 25
Open beginner issues: 0
Indexed issues: 93
Avg merge: 4d 5h
Merged PRs (30d): 15

Dominant language: Python
License: MIT
Last GitHub push: Sep 12, 2026
Latest indexed: Sep 19, 2026
Contributing guide: No contributing guide
Code of conduct: Code of conduct
Beginner labels: good first issue

Beginner friendly Everything

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93 open issues indexed

deduce_method_type() substring-matches 'am' inside 'cam-b3lyp': every CAM functional types as semi-empirical Open

Difficulty 3/5 1-2 days Newbie friendliness 72/100

ReactionMechanismGenerator/ARC#1049 · Opened Sep 8, 2026
Reaction multiplicity silently resolves to 1 when species are attached after first access Open

Difficulty 3/5 1-2 days Newbie friendliness 76/100

ReactionMechanismGenerator/ARC#1048 · Opened Sep 7, 2026
Linear adapter returns no guess for one requested atom map, and reports success anyway Open

Difficulty 4/5 3-5 days Newbie friendliness 68/100

ReactionMechanismGenerator/ARC#1045 · Opened Sep 7, 2026
Reaction label is not validated when reactants/products are given, causing a late IndexError in flip_reaction Open

Difficulty 2/5 1-3 hours Newbie friendliness 76/100

ReactionMechanismGenerator/ARC#1043 · Opened Sep 7, 2026
LinearAdapter silently ignores a pre-set atom map, returning identical TS guesses for different maps Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#1042 · Opened Sep 7, 2026
deduce_method_type substring-matches 'am' inside 'cam', so CAM-B3LYP types as semiempirical and open-shell species run restricted Open

Difficulty 3/5 1-2 days Newbie friendliness 74/100

ReactionMechanismGenerator/ARC#1033 · Opened Aug 31, 2026
NMD check rejects a likely-correct late H_Abstraction TS, and deletes the IRC jobs that would adjudicate it Open

Difficulty 4/5 3-5 days Newbie friendliness 52/100

ReactionMechanismGenerator/ARC#1002 · Opened Aug 19, 2026
Level: unify the 'does this level carry meaningful args?' predicate between __str__ and as_dict() Open

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

ReactionMechanismGenerator/ARC#987 · Opened Aug 15, 2026
Brute-force directed scans optimize freely at every point (Scheduler.run_job passes constraints=None) — flat V(φ) Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#986 · Opened Aug 15, 2026
Flaky: test_initialize_output_dict fails intermittently under xdist (order-dependent) Open

Difficulty 2/5 1-3 hours Newbie friendliness 76/100

ReactionMechanismGenerator/ARC#984 · Opened Aug 14, 2026
Local pipe: concurrent arrays oversubscribe the CPU budget (stateless local_worker_limit) Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#961 · Opened Aug 11, 2026
improved trsh Open

Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#933 · 1 comment · Opened Jul 28, 2026
Extend arc/settings/settings_test.py to cover all external adapters Open

Difficulty 3/5 1-2 days Newbie friendliness 76/100

ReactionMechanismGenerator/ARC#929 · Opened Jul 27, 2026
Fix LOT syntax automatically Open

Type: Feature

Difficulty 4/5 3-5 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#922 · Opened Jul 24, 2026
Proposal: Splitting CI pipelines into PR and Nightly workflows to accelerate development Open

dependencies github_actions Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 30/100

ReactionMechanismGenerator/ARC#916 · 2 comments · Opened Jul 20, 2026
xtb-python to tblite Open

Type: Feature

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#899 · Opened Jun 14, 2026
Identify proper LOT format by software Open

Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 55/100

ReactionMechanismGenerator/ARC#896 · Opened Jun 8, 2026
Not recognising family since 3.12 update Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 52/100

ReactionMechanismGenerator/ARC#813 · 2 comments · Opened Jan 5, 2026
Issue with deremining reaction family under the new functionality Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#787 · 2 comments · Opened Apr 23, 2025
Mismatch in Angles After Z-matrix to XYZ Conversion in zmat_to_xyz Open

Type: Bug

ReactionMechanismGenerator/ARC#779 · 4 comments · 2 assignees · Opened Dec 26, 2024
ARC's troubleshooting: Orca's mdci error Open

Type: Bug

ReactionMechanismGenerator/ARC#769 · 1 comment · 1 assignee · Opened Nov 9, 2024
How to use ARC only on PC without clustering software? Open

Type: Question

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#742 · 5 comments · Opened May 11, 2024
trsh: scan_qualitiy_check Open

Type: Bug

Difficulty 2/5 1-3 hours Newbie friendliness 52/100

ReactionMechanismGenerator/ARC#741 · Opened May 7, 2024
parse_frequencies doesn't parse imaginary frequencies correctly. Open

Good first issue Module: Parser Type: Bug

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

ReactionMechanismGenerator/ARC#739 · Opened Apr 27, 2024
Could not determine reaction family for reaction C3H6-2 + O <=> C3H6O Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 70/100

ReactionMechanismGenerator/ARC#738 · 2 comments · Opened Apr 15, 2024
Consider implementing MRCC Open

Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#731 · Opened Feb 12, 2024
Unblocking Python 3.11 Open

Type: Feature

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#725 · 1 comment · Opened Jan 18, 2024
ARC didn't find a correct conformer for a singlet carbene species Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#700 · Opened Sep 3, 2023
ARC's report of currently running jobs Open

Good first issue Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 42/100

ReactionMechanismGenerator/ARC#694 · Opened Aug 21, 2023
ARCSpecies does not show atom labels for the mol object if it was generated from a `species_dict` Open

Good first issue Module: Species Topic: 2D representation Topic: RMG Type: Bug Type: Error Type: Risk of Error

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

ReactionMechanismGenerator/ARC#675 · Opened Jun 13, 2023
Trsh Orca auxilliary basis demand Open

Type: Bug

ReactionMechanismGenerator/ARC#665 · 4 comments · 1 assignee · Opened Jun 1, 2023
Using bruteforce torsional scans blocks up servers storange and queue Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#660 · 1 comment · Opened May 21, 2023
ARC uses a fine grid although it deduced that it shouldn't Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#659 · Opened May 20, 2023
Updating to 6.6.0 XTB Open

Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#655 · 3 comments · Opened May 12, 2023
ConverterError in a species from the RMGDB Open

Module: Converter Module: Species Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 48/100

ReactionMechanismGenerator/ARC#639 · 1 comment · Opened Apr 10, 2023
Receiving `KeyError: 3` during ARC Restart Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#632 · 3 comments · Opened Apr 3, 2023
Receiving KeyError: '1' when attempting `arcrestart` Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#624 · 4 comments · Opened Mar 25, 2023
Receiving KeyError: `conformers` when attempting to `arcrestart` Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#622 · 4 comments · Opened Mar 25, 2023
Not identifing H_abstraction family Open

Type: Bug

ReactionMechanismGenerator/ARC#606 · 4 comments · 1 assignee · Opened Mar 6, 2023
We should rename submit.py Open

Good first issue Type: Feature

ReactionMechanismGenerator/ARC#584 · 1 comment · 1 assignee · Opened Dec 26, 2022
Stable functional test Open

Topic: ESS Topic: Kinetics Topic: Thermo Type: Error Type: Feature Type: Risk of Error Type: Testing

Difficulty 5/5 Over a week Newbie friendliness 20/100

ReactionMechanismGenerator/ARC#578 · 2 comments · Opened Dec 13, 2022
Relocate ts_adapters_by_rmg_family Open

Good first issue Type: Feature

Difficulty 3/5 1-2 days Newbie friendliness 42/100

ReactionMechanismGenerator/ARC#569 · Opened Nov 24, 2022
ARC Example Files Require Updating Open

Type: Bug

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#568 · 1 comment · Opened Nov 23, 2022
bc_length problem Open

Type: Bug

ReactionMechanismGenerator/ARC#565 · 1 comment · 1 assignee · Opened Nov 22, 2022
Using resonance structre in identify_superimposable_candidates. Open

Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#564 · Opened Nov 20, 2022
How to Calculate L-J parameters in ARC Open

Type: Question

Difficulty 4/5 3-5 days Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#550 · 6 comments · Opened Oct 6, 2022
Make sure that tests always use the default settings. Open

Good first issue Type: Feature Type: Risk of Error Type: Testing

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ReactionMechanismGenerator/ARC#539 · 1 comment · Opened Aug 8, 2022
Running a job when the path contains spaces crushes. Open

Good first issue Module: Job Module: Local Topic: Server Type: Error Type: Feature

ReactionMechanismGenerator/ARC#535 · 1 assignee · Opened Aug 4, 2022
We should implement a few statmech adapters Open

Type: Feature

Difficulty 5/5 Over a week Newbie friendliness 25/100

ReactionMechanismGenerator/ARC#532 · Opened Jul 30, 2022
Specifying both SMILES and xyz for HNO2 results in a wrong Molecule Open

Type: Bug

Difficulty 4/5 3-5 days Newbie friendliness 45/100

ReactionMechanismGenerator/ARC#531 · Opened Jul 24, 2022

ReactionMechanismGenerator/ARC

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