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Test pyGSM PR #70; guard TS-opt against barrierless endpoint TS CI #354: Commit 2148268 pushed by joshkamm
39m 47s claude/aminoallylation-issue-3-context-tvtdzv
claude/aminoallylation-issue-3-context-tvtdzv
39m 47s
Graph Update: pip in /. #1452864327 Dependency Graph #1: by dependabot Bot
51s main
main
51s
Merge pull request #91 from ZimmermanGroup/drop-python-3.8-ci CI #353: Commit 55625b1 pushed by joshkamm
36m 41s main
main
36m 41s
Run both slow example tests on 3.11 as separate parallel jobs CI #352: Commit e894c62 pushed by joshkamm
34m 2s drop-python-3.8-ci
drop-python-3.8-ci
34m 2s
Merge pull request #90 from ZimmermanGroup/claude/se-gsm-driver-job-a… CI #351: Commit 8f21c62 pushed by joshkamm
32m 51s main
main
32m 51s
Drop Python 3.8 from CI and declared support CI #350: Commit d4fbade pushed by joshkamm
2h 8m 44s drop-python-3.8-ci
drop-python-3.8-ci
2h 8m 44s
Repoint pyGSM to master now that #65 is merged CI #349: Commit df4b8e4 pushed by joshkamm
1h 30m 51s claude/se-gsm-driver-job-array-kck43i
claude/se-gsm-driver-job-array-kck43i
1h 30m 51s
#86 Read corrected pyGSM units; enable + persist TS opt; pin pyGSM fix CI #348: Commit 0a1f30f pushed by joshkamm
2h 32m 5s claude/se-gsm-driver-job-array-kck43i
claude/se-gsm-driver-job-array-kck43i
2h 32m 5s
#86 Read corrected pyGSM units; enable TS opt; pin pyGSM fix CI #347: Commit a76eaae pushed by joshkamm
19s claude/se-gsm-driver-job-array-kck43i
claude/se-gsm-driver-job-array-kck43i
19s
Fix xTB parallelization: set OMP_NUM_THREADS=1 before imports CI #346: Commit cfc4d24 pushed by joshkamm
1h 27m 18s alex/adaptation
alex/adaptation
1h 27m 18s
Fix scaling bug in rueping conformer generation CI #345: Commit d9dd13a pushed by joshkamm
1h 26m 5s alex/adaptation
alex/adaptation
1h 26m 5s
Fix pixi 'missing sha' error in submit_all.sh CI #344: Commit da84e77 pushed by alexchkoumich
1h 8m 56s alex/adaptation
alex/adaptation
1h 8m 56s
Automate pixi environment setup in submit_all.sh CI #343: Commit 6f32d40 pushed by alexchkoumich
42m 38s alex/adaptation
alex/adaptation
42m 38s
Add SLURM job scripts for zimA10 HPC partition CI #342: Commit 42a76fd pushed by alexchkoumich
1h 8m 50s alex/adaptation
alex/adaptation
1h 8m 50s
Configure for 100 conformer HPC run with corrected RMSD documentation CI #341: Commit ef287bb pushed by alexchkoumich
3h 20m 7s alex/adaptation
alex/adaptation
3h 20m 7s
Uncomment TS optimization in stk_de_gsm function CI #340: Commit 2bfa830 pushed by alexchkoumich
1h 34m 27s alex/adaptation
alex/adaptation
1h 34m 27s
Add GSM script for cationic 2-aza-Cope rearrangement in Rueping system CI #339: Commit 249043a pushed by alexchkoumich
2h 34m 1s alex/adaptation
alex/adaptation
2h 34m 1s
Remove force field optimization step - optimize directly with xTB CI #338: Commit c674856 pushed by alexchkoumich
55m 53s alex/adaptation
alex/adaptation
55m 53s
In progess: Implement phases 4 and 5: Create combinatorial assembly f… CI #337: Commit db2ddcb pushed by alexchkoumich
2h 21m 30s alex/adaptation
alex/adaptation
2h 21m 30s
Phase 2: Generate conformers for catalyst and substrate fragments CI #336: Commit 5fa9eed pushed by alexchkoumich
1h 57m 23s alex/adaptation
alex/adaptation
1h 57m 23s
Final test: verify authentication is working CI #335: Commit 7c91f9f pushed by alexchkoumich
45m 10s alex/adaptation
alex/adaptation
45m 10s
Test commit to verify authentication CI #334: Commit 7849f7c pushed by alexchkoumich
1h 33m 53s alex/adaptation
alex/adaptation
1h 33m 53s
Test commit to verify authentication CI #333: Commit 2b87cc0 pushed by alexchkoumich
1h 8m 56s alex/adaptation
alex/adaptation
1h 8m 56s
Phase 1: Load fragments and identify H-bond atoms using SMARTS CI #332: Commit 60eb4e9 pushed by alexchkoumich
3h 35m 5s alex/adaptation
alex/adaptation
3h 35m 5s
Add X11 dependencies for OpenBabel and rueping example CI #331: Commit 67f5aec pushed by joshkamm
1h 25m 5s alex/adaptation
alex/adaptation
1h 25m 5s