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CREST-based TS conformer search adapter CodeQL #3604: Pull request #921 synchronize by calvinp0
2m 57s crest_adapter_clean
crest_adapter_clean
2m 57s
Let a pinned reaction family determine which families are loaded CodeQL #3603: Pull request #1038 synchronize by calvinp0
2m 47s fix_pinned_family_narrows_load_set
fix_pinned_family_narrows_load_set
2m 47s
Stop a short method-type marker from matching inside an unrelated method name CodeQL #3602: Pull request #1050 opened by alongd
2m 41s method-type-marker-matching
method-type-marker-matching
2m 41s
Let the Linear TS adapter generate guesses for requested atom maps CodeQL #3601: Pull request #1044 synchronize by calvinp0
3m 20s linear_adapter_explicit_atom_map
linear_adapter_explicit_atom_map
3m 20s
Report a requested atom map that yields no Linear TS guess CodeQL #3600: Pull request #1046 synchronize by calvinp0
2m 50s linear_adapter_report_empty_atom_map
linear_adapter_report_empty_atom_map
2m 50s
CodeQL CodeQL #3599: Scheduled
2m 51s main
main
2m 51s
Fix species copy graph fidelity CodeQL #3598: Pull request #959 synchronize by calvinp0
2m 50s fix_species_copy_graph_fidelity
fix_species_copy_graph_fidelity
2m 50s
Fix Molpro parse_geometry: raises on every log, and returned Bohr coordinates CodeQL #3597: Pull request #969 synchronize by calvinp0
2m 25s fix_molpro_parse_geometry
fix_molpro_parse_geometry
2m 25s
Preserve args in Level string representation for frequency scaling CodeQL #3596: Pull request #972 synchronize by calvinp0
2m 47s fix_level_str_args
fix_level_str_args
2m 47s
CREST-based TS conformer search adapter CodeQL #3595: Pull request #921 synchronize by calvinp0
2m 49s crest_adapter_clean
crest_adapter_clean
2m 49s
Test whether the SCF reference is the ground state, and act on the answer CodeQL #3594: Pull request #1014 synchronize by calvinp0
2m 46s feature_wavefunction_stability_check
feature_wavefunction_stability_check
2m 46s
Fixes the atom mapper placing hydrogens on the wrong heavy atom (issu… CodeQL #3593: Commit 484c678 pushed by calvinp0
2m 23s main
main
2m 23s
Let the Linear TS adapter generate guesses for requested atom maps CodeQL #3592: Pull request #1044 opened by kfir4444
2m 49s linear_adapter_explicit_atom_map
linear_adapter_explicit_atom_map
2m 49s
Fixes the atom mapper placing hydrogens on the wrong heavy atom (issue #1032). CodeQL #3591: Pull request #1041 synchronize by kfir4444
2m 20s fix_atom_map_hydrogens_follow_labeled_atoms
fix_atom_map_hydrogens_follow_labeled_atoms
2m 20s
Fixes the atom mapper placing hydrogens on the wrong heavy atom (issue #1032). CodeQL #3590: Pull request #1041 opened by kfir4444
2m 22s fix_atom_map_hydrogens_follow_labeled_atoms
fix_atom_map_hydrogens_follow_labeled_atoms
2m 22s
Test whether the SCF reference is the ground state, and act on the answer CodeQL #3589: Pull request #1014 synchronize by calvinp0
2m 21s feature_wavefunction_stability_check
feature_wavefunction_stability_check
2m 21s
CREST-based TS conformer search adapter CodeQL #3588: Pull request #921 synchronize by calvinp0
2m 46s crest_adapter_clean
crest_adapter_clean
2m 46s
Fix Gaussian 1D scan angles losing direction and gaining a spurious 3… CodeQL #3587: Commit 4d67ad4 pushed by calvinp0
3m 1s main
main
3m 1s
Seed H-abstraction TS reactive-core bonds per element CodeQL #3586: Pull request #1034 synchronize by calvinp0
2m 43s fix_h_abs_per_element_bond_lengths
fix_h_abs_per_element_bond_lengths
2m 43s
Fix Gaussian 1D scan angles losing direction and gaining a spurious 360 CodeQL #3585: Pull request #1037 synchronize by calvinp0
2m 52s fix_gaussian_scan_wraparound
fix_gaussian_scan_wraparound
2m 52s
Test whether the SCF reference is the ground state, and act on the answer CodeQL #3584: Pull request #1014 synchronize by calvinp0
2m 27s feature_wavefunction_stability_check
feature_wavefunction_stability_check
2m 27s
CREST-based TS conformer search adapter CodeQL #3583: Pull request #921 synchronize by calvinp0
2m 55s crest_adapter_clean
crest_adapter_clean
2m 55s
Return every atom map per reaction and cluster them into distinct rea… CodeQL #3582: Commit a24e13b pushed by calvinp0
2m 53s main
main
2m 53s
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