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Fix xtb/docking test CI #1692: Pull request #1173 synchronize by foxtran
February 10, 2025 20:45 12m 16s foxtran:fix/docking-test
foxtran:fix/docking-test
February 10, 2025 20:45 12m 16s
Fix exit condition in calc_distances CI #1691: Pull request #1168 synchronize by foxtran
February 10, 2025 14:50 9m 10s foxtran:patch-1
foxtran:patch-1
February 10, 2025 14:50 9m 10s
Close Stale Close Stale #517: Scheduled
February 10, 2025 00:18 3s main
main
February 10, 2025 00:18 3s
clarify units of the Hessian matrix (#1188) CI #1690: Commit 3bb036e pushed by marcelmbn
February 9, 2025 11:40 32s main
main
February 9, 2025 11:40 32s
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
Clarify units of the Hessian matrix CI #1689: Pull request #1188 opened by marcelmbn
February 8, 2025 20:16 8m 20s marcelmbn:doc/hessian_units
marcelmbn:doc/hessian_units
February 8, 2025 20:16 8m 20s
Close Stale Close Stale #514: Scheduled
February 8, 2025 00:17 2s main
main
February 8, 2025 00:17 2s
Provide updated .xtbrc (#1180) CI #1688: Commit ef197a9 pushed by marvinfriede
February 7, 2025 22:25 2m 44s main
main
February 7, 2025 22:25 2m 44s
fix isotope hessian by shifting initialization with physical values t… CI #1687: Commit 7ef22f6 pushed by marvinfriede
February 7, 2025 22:24 8m 35s main
main
February 7, 2025 22:24 8m 35s
Provide updated .xtbrc CI #1686: Pull request #1180 synchronize by marvinfriede
February 7, 2025 19:00 7m 55s foxtran:fix/xtbrc
foxtran:fix/xtbrc
February 7, 2025 19:00 7m 55s
Provide updated .xtbrc CI #1685: Pull request #1180 synchronize by marvinfriede
February 7, 2025 19:00 7m 47s foxtran:fix/xtbrc
foxtran:fix/xtbrc
February 7, 2025 19:00 7m 47s
Fix isotope hessian CI #1684: Pull request #1176 synchronize by marvinfriede
February 7, 2025 18:56 8m 6s marcelmbn:fix/isotope_hessian
marcelmbn:fix/isotope_hessian
February 7, 2025 18:56 8m 6s
Provide updated .xtbrc CI #1683: Pull request #1180 synchronize by marvinfriede
February 7, 2025 16:08 11m 45s foxtran:fix/xtbrc
foxtran:fix/xtbrc
February 7, 2025 16:08 11m 45s
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
Avoid integer overflow in main/geometry.f90 (#1186) CI #1682: Commit 12fcd37 pushed by marvinfriede
February 7, 2025 14:06 10m 1s main
main
February 7, 2025 14:06 10m 1s
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
Clarified the aISS output (#1187) CI #1681: Commit ac81ef4 pushed by marvinfriede
February 7, 2025 10:37 8m 8s main
main
February 7, 2025 10:37 8m 8s
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
Clarified the aISS output CI #1680: Pull request #1187 opened by cplett
February 7, 2025 09:00 3m 29s cplett:aISS
cplett:aISS
February 7, 2025 09:00 3m 29s
Close Stale Close Stale #507: Scheduled
February 7, 2025 00:17 2s main
main
February 7, 2025 00:17 2s
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