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Reproducible Docker-based XTB@GPU build and numerical discrepancies vs. CPU version Close Stale #691: Issue #1290 labeled by GliderHX
May 18, 2025 16:44 11s
May 18, 2025 16:44 11s
Avoid spread intrinsic CI #1971: Pull request #1281 synchronize by foxtran
May 18, 2025 09:27 13m 52s foxtran:fix/spread
foxtran:fix/spread
May 18, 2025 09:27 13m 52s
Catch ff case (#1287) CI #1970: Commit 293469d pushed by thfroitzheim
May 18, 2025 09:21 8m 19s main
main
May 18, 2025 09:21 8m 19s
Exclude to-self bond in 3B-bond correction list b3list CI #1969: Pull request #1289 opened by Thomas3R
May 16, 2025 16:55 8m 1s Thomas3R:main
Thomas3R:main
May 16, 2025 16:55 8m 1s
Fix ebond charge scaling for large negative factors qafac (#1288) CI #1968: Commit efe263f pushed by gasevic
May 16, 2025 14:25 8m 33s main
main
May 16, 2025 14:25 8m 33s
Fix ebond charge scaling for large negative factors qafac CI #1967: Pull request #1288 synchronize by Thomas3R
May 16, 2025 13:29 7m 57s Thomas3R:main
Thomas3R:main
May 16, 2025 13:29 7m 57s
Fix ebond charge scaling for large negative factors qafac CI #1966: Pull request #1288 opened by Thomas3R
May 16, 2025 12:48 9m 41s Thomas3R:main
Thomas3R:main
May 16, 2025 12:48 9m 41s
Allow run GFN-FF with --gfn ff CI #1965: Pull request #1287 opened by foxtran
May 16, 2025 12:40 16m 22s foxtran:fix/1285
foxtran:fix/1285
May 16, 2025 12:40 16m 22s
bench.xyz/1707_0569xWATER.xyz can not be optimized with GFN-FF Close Stale #690: Issue #1286 labeled by foxtran
May 16, 2025 07:40 11s
May 16, 2025 07:40 11s
xtb --gfn ff silently enables GFN 2 Close Stale #689: Issue #1285 labeled by foxtran
May 16, 2025 07:19 11s
May 16, 2025 07:19 11s
Avoid spread intrinsic CI #1964: Pull request #1281 synchronize by foxtran
May 16, 2025 07:09 14m 59s foxtran:fix/spread
foxtran:fix/spread
May 16, 2025 07:09 14m 59s
Add in-source Tracy profiler CI #1963: Pull request #1284 synchronize by foxtran
May 14, 2025 16:08 14m 29s foxtran:feature/tracy
foxtran:feature/tracy
May 14, 2025 16:08 14m 29s
Add in-source Tracy profiler CI #1962: Pull request #1284 opened by foxtran
May 14, 2025 16:07 11m 8s foxtran:feature/tracy
foxtran:feature/tracy
May 14, 2025 16:07 11m 8s
Avoid spread intrinsic CI #1961: Pull request #1281 synchronize by foxtran
May 14, 2025 08:50 13m 27s foxtran:fix/spread
foxtran:fix/spread
May 14, 2025 08:50 13m 27s
Microoptimizations of scc_core (#1248) CI #1960: Commit 7fc982a pushed by thfroitzheim
May 14, 2025 08:47 17m 3s main
main
May 14, 2025 08:47 17m 3s
Speed-up gradient evaluation (#1253) CI #1959: Commit 1714398 pushed by thfroitzheim
May 14, 2025 08:46 10m 53s main
main
May 14, 2025 08:46 10m 53s
Speed-up gradient evaluation CI #1958: Pull request #1253 synchronize by foxtran
May 14, 2025 06:27 40m 14s foxtran:feature/speedup-gradient-p2
foxtran:feature/speedup-gradient-p2
May 14, 2025 06:27 40m 14s
Microoptimizations of scc_core CI #1957: Pull request #1248 synchronize by foxtran
May 14, 2025 06:23 53m 59s foxtran:feature/microop_scc
foxtran:feature/microop_scc
May 14, 2025 06:23 53m 59s
Microoptimizations of scc_core CI #1956: Pull request #1248 synchronize by foxtran
May 14, 2025 06:15 42m 17s foxtran:feature/microop_scc
foxtran:feature/microop_scc
May 14, 2025 06:15 42m 17s
Avoid spread intrinsic CI #1955: Pull request #1281 synchronize by foxtran
May 14, 2025 06:12 58m 30s foxtran:fix/spread
foxtran:fix/spread
May 14, 2025 06:12 58m 30s
Avoid spread intrinsic CI #1954: Pull request #1281 synchronize by foxtran
May 14, 2025 06:11 53m 39s foxtran:fix/spread
foxtran:fix/spread
May 14, 2025 06:11 53m 39s
Small speed-up for non-PBC case (~30-300 ms per each geom.iter) (#1272) CI #1953: Commit 97a9d25 pushed by thfroitzheim
May 13, 2025 21:26 13m 21s main
main
May 13, 2025 21:26 13m 21s
Fix GCC-15 build (#1282) CI #1952: Commit e55e6e0 pushed by thfroitzheim
May 13, 2025 21:26 8m 55s main
main
May 13, 2025 21:26 8m 55s
Small speed-up of gradient for non-PBC case CI #1951: Pull request #1272 synchronize by foxtran
May 13, 2025 14:07 12m 59s foxtran:feature/fast-fix-grad
foxtran:feature/fast-fix-grad
May 13, 2025 14:07 12m 59s
Speed-up gradient evaluation CI #1950: Pull request #1253 synchronize by foxtran
May 13, 2025 14:07 11m 31s foxtran:feature/speedup-gradient-p2
foxtran:feature/speedup-gradient-p2
May 13, 2025 14:07 11m 31s