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Return every atom map per reaction and cluster them into distinct reaction channels CodeQL #3581: Pull request #1024 synchronize by kfir4444
2m 41s atom_map_clustering
atom_map_clustering
2m 41s
CREST-based TS conformer search adapter CodeQL #3580: Pull request #921 synchronize by calvinp0
2m 21s crest_adapter_clean
crest_adapter_clean
2m 21s
Bump the core-actions group across 1 directory with 3 updates CodeQL #3579: Pull request #923 synchronize by dependabot Bot
2m 48s dependabot/github_actions/core-actions-e8d9354a94
dependabot/github_actions/core-actions-e8d9354a94
2m 48s
Skip the TS-GCN installer in the CI install lane CodeQL #3578: Pull request #1040 opened by calvinp0
3m 48s fix_ci_optional_gcn_install
fix_ci_optional_gcn_install
3m 48s
Return every atom map per reaction and cluster them into distinct reaction channels CodeQL #3577: Pull request #1024 synchronize by kfir4444
2m 21s atom_map_clustering
atom_map_clustering
2m 21s
Correct the G4 harmonic frequency scale factor to 0.9992 CodeQL #3576: Pull request #1039 opened by alongd
3m 1s g4-freq-scale-factor-curtiss
g4-freq-scale-factor-curtiss
3m 1s
CREST-based TS conformer search adapter CodeQL #3575: Pull request #921 synchronize by calvinp0
3m 4s crest_adapter_clean
crest_adapter_clean
3m 4s
Let a pinned reaction family determine which families are loaded CodeQL #3574: Pull request #1038 synchronize by calvinp0
2m 47s fix_pinned_family_narrows_load_set
fix_pinned_family_narrows_load_set
2m 47s
Fix Gaussian 1D scan angles losing direction and gaining a spurious 360 CodeQL #3573: Pull request #1037 synchronize by calvinp0
2m 48s fix_gaussian_scan_wraparound
fix_gaussian_scan_wraparound
2m 48s
Test whether the SCF reference is the ground state, and act on the answer CodeQL #3572: Pull request #1014 synchronize by calvinp0
2m 6s feature_wavefunction_stability_check
feature_wavefunction_stability_check
2m 6s
fix(orca): implement NMD parsing, guard trsh against None (#1026) CodeQL #3571: Commit 54d7e8e pushed by Mia1Gohary
2m 49s main
main
2m 49s
fix(orca): implement NMD parsing, guard trsh against None CodeQL #3570: Pull request #1026 synchronize by Mia1Gohary
2m 52s orca-nmd-fix
orca-nmd-fix
2m 52s
Report the two RDKit failures ARC currently swallows CodeQL #3569: Pull request #1013 synchronize by calvinp0
2m 53s fix_rdkit_failure_diagnosability
fix_rdkit_failure_diagnosability
2m 53s
fix(orca): implement NMD parsing, guard trsh against None CodeQL #3568: Pull request #1026 synchronize by Mia1Gohary
2m 44s orca-nmd-fix
orca-nmd-fix
2m 44s
Let a pinned reaction family determine which families are loaded CodeQL #3567: Pull request #1038 opened by calvinp0
2m 48s fix_pinned_family_narrows_load_set
fix_pinned_family_narrows_load_set
2m 48s
fix(orca): implement NMD parsing, guard trsh against None CodeQL #3566: Pull request #1026 synchronize by Mia1Gohary
2m 51s orca-nmd-fix
orca-nmd-fix
2m 51s
CREST Adapter CodeQL #3565: Pull request #807 synchronize by calvinp0
3m 0s crest_adapter
crest_adapter
3m 0s
Fix Gaussian 1D scan angles losing direction and gaining a spurious 360 CodeQL #3564: Pull request #1037 opened by calvinp0
2m 46s fix_gaussian_scan_wraparound
fix_gaussian_scan_wraparound
2m 46s
CodeQL CodeQL #3563: Scheduled
2m 49s main
main
2m 49s
Place the retro-ene migrating H on the recipe acceptor CodeQL #3562: Pull request #1036 opened by calvinp0
2m 8s fix_retroene_h_acceptor
fix_retroene_h_acceptor
2m 8s
Return every atom map per reaction and cluster them into distinct reaction channels CodeQL #3561: Pull request #1024 synchronize by kfir4444
2m 46s atom_map_clustering
atom_map_clustering
2m 46s
fix(orca): implement NMD parsing, guard trsh against None CodeQL #3560: Pull request #1026 synchronize by calvinp0
2m 56s orca-nmd-fix
orca-nmd-fix
2m 56s
Seed a bridging hydrogen's TS distances from measured data CodeQL #3559: Pull request #1035 opened by calvinp0
2m 32s fix_pauling_delta_bond_order
fix_pauling_delta_bond_order
2m 32s
Test whether the SCF reference is the ground state, and act on the answer CodeQL #3558: Pull request #1014 synchronize by calvinp0
3m 10s feature_wavefunction_stability_check
feature_wavefunction_stability_check
3m 10s
Return every atom map per reaction and cluster them into distinct reaction channels CodeQL #3557: Pull request #1024 synchronize by kfir4444
2m 47s atom_map_clustering
atom_map_clustering
2m 47s