Skip to content

Actions: grimme-lab/xtb

Actions

All workflows

Actions

Loading...
Loading

Showing runs from all workflows
829 workflow runs
829 workflow runs

Filter by Event

Filter by Status

Filter by Branch

Filter by Actor

Avoid integer overflow in main/geometry.f90 CI #1679: Pull request #1186 opened by foxtran
February 6, 2025 11:15 11m 41s foxtran:fix/overflow-geometry
foxtran:fix/overflow-geometry
February 6, 2025 11:15 11m 41s
Printout: total w/o Gsasa/hb Close Stale #506: Issue #1185 labeled by haneug
February 6, 2025 09:49 3s
February 6, 2025 09:49 3s
Enable CMake Debug builds CI #1678: Pull request #1184 opened by foxtran
February 6, 2025 09:30 8m 28s foxtran:check/CI
foxtran:check/CI
February 6, 2025 09:30 8m 28s
Speed-up hot path of GFN2 geometry optimization CI #1677: Pull request #1178 synchronize by foxtran
February 6, 2025 09:18 7m 44s foxtran:feature/speedup-gfn2
foxtran:feature/speedup-gfn2
February 6, 2025 09:18 7m 44s
implicit integers everywhere (#1183) CI #1676: Commit 7b9935b pushed by awvwgk
February 6, 2025 05:20 8m 45s main
main
February 6, 2025 05:20 8m 45s
Close Stale Close Stale #505: Scheduled
February 6, 2025 00:17 3s main
main
February 6, 2025 00:17 3s
Define types of all variables CI #1675: Pull request #1183 opened by foxtran
February 5, 2025 22:49 8m 4s foxtran:fix/implicit-integer
foxtran:fix/implicit-integer
February 5, 2025 22:49 8m 4s
Enable hyphen separated range of atoms to modify mass (#1179) CI #1674: Commit 91dbeea pushed by marcelmbn
February 5, 2025 22:41 11m 41s main
main
February 5, 2025 22:41 11m 41s
Enable hyphen separated range of atoms to modify mass CI #1673: Pull request #1179 synchronize by marcelmbn
February 5, 2025 22:33 8m 2s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 22:33 8m 2s
Enable hyphen separated range of atoms to modify mass CI #1672: Pull request #1179 synchronize by marcelmbn
February 5, 2025 22:07 3m 47s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 22:07 3m 47s
Enable hyphen separated range of atoms to modify mass CI #1671: Pull request #1179 synchronize by marcelmbn
February 5, 2025 21:59 7m 53s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 21:59 7m 53s
Enable hyphen separated range of atoms to modify mass CI #1670: Pull request #1179 synchronize by marcelmbn
February 5, 2025 21:51 8m 16s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 21:51 8m 16s
Enable hyphen separated range of atoms to modify mass CI #1669: Pull request #1179 synchronize by marvinfriede
February 5, 2025 21:23 7m 53s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 21:23 7m 53s
Reproducing CI Close Stale #504: Issue #1182 labeled by Albkat
February 5, 2025 20:45 2s
February 5, 2025 20:45 2s
Update model_hessian.f90 CI #1668: Pull request #1177 synchronize by foxtran
February 5, 2025 20:08 8m 8s foxtran:update/model_hessian
foxtran:update/model_hessian
February 5, 2025 20:08 8m 8s
Fix typos (#1181) CI #1667: Commit 5f7a2e2 pushed by Albkat
February 5, 2025 20:03 8m 17s main
main
February 5, 2025 20:03 8m 17s
Fix typos CI #1666: Pull request #1181 opened by foxtran
February 5, 2025 20:01 8m 1s foxtran:fix/typos
foxtran:fix/typos
February 5, 2025 20:01 8m 1s
Speed-up hot path of GFN2 geometry optimization Close Stale #503: Pull request #1178 labeled by Albkat
February 5, 2025 19:59 2s foxtran:feature/speedup-gfn2
foxtran:feature/speedup-gfn2
February 5, 2025 19:59 2s
Provide updated .xtbrc CI #1665: Pull request #1180 opened by foxtran
February 5, 2025 19:47 8m 12s foxtran:fix/xtbrc
foxtran:fix/xtbrc
February 5, 2025 19:47 8m 12s
Enable hyphen separated range of atoms to modify mass Close Stale #502: Pull request #1179 labeled by marcelmbn
February 5, 2025 19:30 2s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 19:30 2s
Enable hyphen separated range of atoms to modify mass CI #1664: Pull request #1179 opened by marcelmbn
February 5, 2025 19:29 3m 43s marcelmbn:feat/atomlist_for_mass_scaling
marcelmbn:feat/atomlist_for_mass_scaling
February 5, 2025 19:29 3m 43s
NAMD/ORCA: Could not find QM output file Error Close Stale #501: Issue #1031 labeled by marvinfriede
February 5, 2025 18:12 2s
February 5, 2025 18:12 2s
NAMD/ORCA: Could not find QM output file Error Close Stale #500: Issue #1031 labeled by marvinfriede
February 5, 2025 18:12 2s
February 5, 2025 18:12 2s
Bug in gradient calculation Close Stale #499: Issue #986 labeled by marvinfriede
February 5, 2025 18:11 2s
February 5, 2025 18:11 2s
Bug in gradient calculation Close Stale #498: Issue #986 labeled by marvinfriede
February 5, 2025 18:10 2s
February 5, 2025 18:10 2s