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Fix gradient evaluation when one of coordinates is close to another (… CI #1783: Commit fc512bb pushed by thfroitzheim
March 6, 2025 16:23 18m 17s main
main
March 6, 2025 16:23 18m 17s
Fix gradient evaluation when one of coordinates is close to another CI #1782: Pull request #1208 synchronize by thfroitzheim
March 6, 2025 16:10 11m 28s foxtran:fix/986
foxtran:fix/986
March 6, 2025 16:10 11m 28s
Increase threshold for lowest frequencies CI #1781: Pull request #1205 synchronize by foxtran
March 5, 2025 09:45 8m 32s foxtran:fix/1203
foxtran:fix/1203
March 5, 2025 09:45 8m 32s
Add initial support of LLVMFlang (#1207) CI #1780: Commit 04e5303 pushed by marvinfriede
March 5, 2025 08:58 10m 19s main
main
March 5, 2025 08:58 10m 19s
Fix imaginary frequencies CI #1779: Pull request #1210 synchronize by foxtran
March 5, 2025 04:54 10m 20s foxtran:fix/imaginary
foxtran:fix/imaginary
March 5, 2025 04:54 10m 20s
Fix imaginary frequencies CI #1778: Pull request #1210 opened by foxtran
March 5, 2025 04:54 8m 19s foxtran:fix/imaginary
foxtran:fix/imaginary
March 5, 2025 04:54 8m 19s
Fix gradient evaluation when one of coordinates is close to another CI #1777: Pull request #1208 synchronize by foxtran
March 5, 2025 02:59 8m 22s foxtran:fix/986
foxtran:fix/986
March 5, 2025 02:59 8m 22s
Fix gradient evaluation when one of coordinates is close to another CI #1776: Pull request #1208 synchronize by foxtran
March 4, 2025 19:30 7m 57s foxtran:fix/986
foxtran:fix/986
March 4, 2025 19:30 7m 57s
Fix gradient evaluation when one of coordinates is close to another CI #1775: Pull request #1208 synchronize by foxtran
March 4, 2025 19:14 10m 30s foxtran:fix/986
foxtran:fix/986
March 4, 2025 19:14 10m 30s
Fix gradient evaluation when one of coordinates is close to another CI #1774: Pull request #1208 opened by foxtran
March 4, 2025 19:13 7m 8s foxtran:fix/986
foxtran:fix/986
March 4, 2025 19:13 7m 8s
Add initial support of LLVMFlang CI #1773: Pull request #1207 opened by foxtran
March 2, 2025 23:28 7m 49s foxtran:feature/flang
foxtran:feature/flang
March 2, 2025 23:28 7m 49s
Introduce ifx CI #1772: Pull request #1206 opened by foxtran
February 28, 2025 10:12 9m 1s foxtran:feature/ifx
foxtran:feature/ifx
February 28, 2025 10:12 9m 1s
Update .param_gfnff.xtb to be consistent with internal parameters CI #1771: Pull request #1201 synchronize by foxtran
February 28, 2025 07:36 8m 7s foxtran:update/gfnff
foxtran:update/gfnff
February 28, 2025 07:36 8m 7s
Fix flicking xtb/gfnff test (#1204) CI #1770: Commit 0da2327 pushed by marvinfriede
February 28, 2025 07:32 8m 58s main
main
February 28, 2025 07:32 8m 58s
Fix flicking xtb/gfnff test CI #1769: Pull request #1204 synchronize by foxtran
February 28, 2025 07:18 13m 24s foxtran:fix/gfnff-flicking
foxtran:fix/gfnff-flicking
February 28, 2025 07:18 13m 24s
Fix flicking xtb/gfnff test CI #1768: Pull request #1204 synchronize by foxtran
February 28, 2025 07:18 8m 10s foxtran:fix/gfnff-flicking
foxtran:fix/gfnff-flicking
February 28, 2025 07:18 8m 10s
Increase threshold for lowest frequencies CI #1767: Pull request #1205 opened by foxtran
February 27, 2025 00:52 8m 2s foxtran:fix/1203
foxtran:fix/1203
February 27, 2025 00:52 8m 2s
Fix flicking xtb/gfnff test CI #1766: Pull request #1204 opened by foxtran
February 27, 2025 00:36 7m 40s foxtran:fix/gfnff-flicking
foxtran:fix/gfnff-flicking
February 27, 2025 00:36 7m 40s
Enable CMake Debug builds (#1184) CI #1765: Commit a6eb672 pushed by marvinfriede
February 26, 2025 20:49 8m 21s main
main
February 26, 2025 20:49 8m 21s
Enable CMake Debug builds CI #1764: Pull request #1184 synchronize by foxtran
February 26, 2025 17:35 10m 13s foxtran:check/CI
foxtran:check/CI
February 26, 2025 17:35 10m 13s
Add solvent aliases (#1160) CI #1763: Commit 019937e pushed by marvinfriede
February 26, 2025 15:28 8m 29s main
main
February 26, 2025 15:28 8m 29s
Avoid zero division in GFNFF (#1202) CI #1762: Commit 0066025 pushed by Albkat
February 26, 2025 14:18 8m 53s main
main
February 26, 2025 14:18 8m 53s
Avoid zero division in GFNFF CI #1761: Pull request #1202 opened by marvinfriede
February 26, 2025 11:46 9m 17s marvinfriede-patch-1
marvinfriede-patch-1
February 26, 2025 11:46 9m 17s
Avoid zero division in GFNFF CI #1760: Commit 7e1b92d pushed by marvinfriede
February 26, 2025 11:45 8m 36s marvinfriede-patch-1
marvinfriede-patch-1
February 26, 2025 11:45 8m 36s
Update .param_gfnff.xtb to be consistent with internal parameters CI #1759: Pull request #1201 opened by foxtran
February 26, 2025 10:11 9m 11s foxtran:update/gfnff
foxtran:update/gfnff
February 26, 2025 10:11 9m 11s