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517 workflow runs
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Close Stale Close Stale #517: Scheduled
February 10, 2025 00:18 3s main
main
February 10, 2025 00:18 3s
Close Stale Close Stale #516: Scheduled
February 9, 2025 00:19 3s main
main
February 9, 2025 00:19 3s
Clarify units of the Hessian matrix Close Stale #515: Pull request #1188 labeled by marcelmbn
February 8, 2025 20:16 3s marcelmbn:doc/hessian_units
marcelmbn:doc/hessian_units
February 8, 2025 20:16 3s
Close Stale Close Stale #514: Scheduled
February 8, 2025 00:17 2s main
main
February 8, 2025 00:17 2s
xtb dock geometry "exploding" during optimization using GFN-FF Close Stale #513: Issue #1132 labeled by cplett
February 7, 2025 14:21 2s
February 7, 2025 14:21 2s
Invalid free when running cpcmx on methane, only for certain solvents Close Stale #512: Issue #1115 labeled by marvinfriede
February 7, 2025 13:41 2s
February 7, 2025 13:41 2s
Can't manually setup neighbor list for GFN-FF Close Stale #511: Issue #1157 labeled by marvinfriede
February 7, 2025 13:39 3s
February 7, 2025 13:39 3s
xtb --ohess on certain computers Close Stale #510: Issue #1131 labeled by marcelmbn
February 7, 2025 09:45 2s
February 7, 2025 09:45 2s
xtb --ohess on certain computers Close Stale #509: Issue #1131 labeled by marcelmbn
February 7, 2025 09:45 2s
February 7, 2025 09:45 2s
Constrain or skip of opt in aISS workflow. Close Stale #508: Issue #934 labeled by cplett
February 7, 2025 09:27 2s
February 7, 2025 09:27 2s
Close Stale Close Stale #507: Scheduled
February 7, 2025 00:17 2s main
main
February 7, 2025 00:17 2s
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
Close Stale Close Stale #505: Scheduled
February 6, 2025 00:17 3s main
main
February 6, 2025 00:17 3s
Reproducing CI Close Stale #504: Issue #1182 labeled by Albkat
February 5, 2025 20:45 2s
February 5, 2025 20:45 2s
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
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
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
DFT optimization using orca fails with abnormal termination of xtb Close Stale #497: Issue #1030 labeled by marvinfriede
February 5, 2025 18:08 4s
February 5, 2025 18:08 4s
DFT optimization using orca fails with abnormal termination of xtb Close Stale #496: Issue #1030 labeled by marvinfriede
February 5, 2025 18:08 5s
February 5, 2025 18:08 5s
Parallel hessian calculation with gfnff fails Close Stale #495: Issue #1111 labeled by marvinfriede
February 5, 2025 18:00 2s
February 5, 2025 18:00 2s
Parallel hessian calculation with gfnff fails Close Stale #494: Issue #1111 labeled by marvinfriede
February 5, 2025 18:00 2s
February 5, 2025 18:00 2s
GFN-FF does not compute the electrostatic potential Close Stale #493: Issue #1114 labeled by marvinfriede
February 5, 2025 17:59 1s
February 5, 2025 17:59 1s