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Fix parsing issue for xtb-style constraint reference= (#392) CI #299: Commit cfbee30 pushed by pprcht
January 27, 2025 16:24 6m 30s master
master
January 27, 2025 16:24 6m 30s
Update GitHub workflow build types CI #298: Commit e1220e6 pushed by pprcht
January 27, 2025 16:17 5m 52s 3.0.2-maintenance
3.0.2-maintenance
January 27, 2025 16:17 5m 52s
Add libpvol correctly CI #297: Commit 8f16bec pushed by pprcht
January 27, 2025 14:19 3m 58s 3.0.2-maintenance
3.0.2-maintenance
January 27, 2025 14:19 3m 58s
Correctly avoid stopping the program when Z-mat crossing has not enou… CI #296: Commit bb8e07a pushed by pprcht
January 25, 2025 12:44 5m 37s 3.0.2-maintenance
3.0.2-maintenance
January 25, 2025 12:44 5m 37s
Automatch Lebedev grid size to user input CI #295: Commit 22b9694 pushed by pprcht
January 24, 2025 20:59 6m 18s 3.0.2-maintenance
3.0.2-maintenance
January 24, 2025 20:59 6m 18s
Consistently change all old XHCFF statments to the new libpvol CI #294: Commit 909bdb6 pushed by pprcht
January 24, 2025 17:30 6m 5s 3.0.2-maintenance
3.0.2-maintenance
January 24, 2025 17:30 6m 5s
Internally convert xtb path to absolute path for legacy runtypes and qcg CI #293: Commit a2c2e12 pushed by pprcht
January 23, 2025 19:28 5m 56s 3.0.2-maintenance
3.0.2-maintenance
January 23, 2025 19:28 5m 56s
Implement BH toml keywords and RNG seeding CI #292: Commit 47701c2 pushed by pprcht
January 19, 2025 15:36 5m 28s GMIN
GMIN
January 19, 2025 15:36 5m 28s
Fix parsing issue for xtb-style constraint reference= CI #291: Commit 2375d31 pushed by pprcht
January 17, 2025 11:42 7m 42s 3.0.2-maintenance
3.0.2-maintenance
January 17, 2025 11:42 7m 42s
update for MSREACT (#389) CI #290: Commit 40600d5 pushed by pprcht
January 17, 2025 11:09 6m 16s master
master
January 17, 2025 11:09 6m 16s
Change GH workflow to install libopenblas for GNU builds CI #289: Commit b498318 pushed by pprcht
January 16, 2025 12:23 6m 2s gnu_build
gnu_build
January 16, 2025 12:23 6m 2s
Change GH workflow to install libopenblas for GNU builds CI #288: Commit f15aff7 pushed by pprcht
January 16, 2025 12:20 1m 27s gnu_build
gnu_build
January 16, 2025 12:20 1m 27s
test libopenblas download CI #287: Commit 3b580b0 pushed by pprcht
January 16, 2025 12:13 5m 33s gnu_build
gnu_build
January 16, 2025 12:13 5m 33s
bug fix maintenance (#361) CI #286: Commit a12cb48 pushed by pprcht
January 16, 2025 12:09 1m 27s gnu_build
gnu_build
January 16, 2025 12:09 1m 27s
Work on BHGO, make nice printouts etc. CI #285: Commit f50a3cb pushed by pprcht
December 13, 2024 15:59 5m 59s GMIN
GMIN
December 13, 2024 15:59 5m 59s
Fix typo in keyword CI #284: Commit 1a38350 pushed by pprcht
December 11, 2024 09:27 6m 21s 3.0.2-maintenance
3.0.2-maintenance
December 11, 2024 09:27 6m 21s
Add "deprotonate" and "tautomerize" to TOML input file runtypes CI #283: Commit 5aaa60a pushed by pprcht
December 6, 2024 15:32 6m 18s 3.0.2-maintenance
3.0.2-maintenance
December 6, 2024 15:32 6m 18s
Merge branch '3.0.2-maintenance' into per_rmsd CI #282: Commit bbf7203 pushed by pprcht
December 1, 2024 15:44 6m 11s per_rmsd
per_rmsd
December 1, 2024 15:44 6m 11s
Update test-drive subproject CI #281: Commit 3050775 pushed by pprcht
December 1, 2024 15:33 6m 41s 3.0.2-maintenance
3.0.2-maintenance
December 1, 2024 15:33 6m 41s
Merge branch 'master' of github.com:crest-lab/crest into per_rmsd CI #280: Commit 3e5bc20 pushed by pprcht
November 30, 2024 12:41 6m 49s per_rmsd
per_rmsd
November 30, 2024 12:41 6m 49s
bug fix maintenance (#361) CI #279: Commit a12cb48 pushed by pprcht
November 5, 2024 15:12 6m 50s master
master
November 5, 2024 15:12 6m 50s
Fix maxcycle stop in ANCOPT so that microiterations don't overshoot CI #278: Commit 9908b42 pushed by pprcht
October 10, 2024 16:06 6m 30s 3.0.2-maintenance
3.0.2-maintenance
October 10, 2024 16:06 6m 30s
Nicer exit status handling (not yet refactored for entire code, but s… CI #277: Commit 65e5140 pushed by pprcht
October 10, 2024 14:36 16m 37s 3.0.2-maintenance
3.0.2-maintenance
October 10, 2024 14:36 16m 37s
Sorting procedure including invariant RMSD CI #276: Commit 36990a9 pushed by pprcht
October 10, 2024 07:34 7m 59s per_rmsd
per_rmsd
October 10, 2024 07:34 7m 59s
More iRMSD based sorting functionalities CI #275: Commit e002ecd pushed by pprcht
September 28, 2024 01:54 6m 43s per_rmsd
per_rmsd
September 28, 2024 01:54 6m 43s