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Repair gfn reset in qcg loop CI #199: Commit 284b948 pushed by pprcht
May 3, 2024 15:52 6m 28s devel
devel
May 3, 2024 15:52 6m 28s
Address issue #297 CI #198: Commit d90299c pushed by pprcht
May 3, 2024 14:35 7m 3s devel
devel
May 3, 2024 14:35 7m 3s
Update commit of gfnff subproject CI #197: Commit bc22584 pushed by pprcht
May 3, 2024 14:20 6m 24s devel
devel
May 3, 2024 14:20 6m 24s
Fix bug from issue #296 CI #196: Commit 3a37ffe pushed by pprcht
May 3, 2024 14:18 6m 59s devel
devel
May 3, 2024 14:18 6m 59s
clean up ncoord/xcoord/ycoord mess (step 1) CI #195: Commit 9f44b83 pushed by pprcht
April 28, 2024 00:24 6m 8s devel
devel
April 28, 2024 00:24 6m 8s
atomic charge readout from calculator CI #194: Commit 5ebe46d pushed by pprcht
April 27, 2024 15:23 5m 53s devel
devel
April 27, 2024 15:23 5m 53s
tidy up singlepoint and geom.opt runtype printouts CI #193: Commit a7deeb0 pushed by pprcht
April 27, 2024 00:36 6m 23s devel
devel
April 27, 2024 00:36 6m 23s
Fix I/O issue for multiple g98.out printout CI #192: Commit 323f1b1 pushed by pprcht
April 25, 2024 13:48 14m 0s devel
devel
April 25, 2024 13:48 14m 0s
note about CMake/Intel build. Parallelization partially broken CI #191: Commit c448257 pushed by pprcht
April 25, 2024 13:34 11m 55s devel
devel
April 25, 2024 13:34 11m 55s
Track (empty) include directory to supress gcc CMake warning CI #190: Commit 65f87c5 pushed by pprcht
April 24, 2024 12:17 6m 21s devel
devel
April 24, 2024 12:17 6m 21s
numerical hessian command line option CI #189: Commit 51ec1d4 pushed by pprcht
April 23, 2024 21:10 6m 8s devel
devel
April 23, 2024 21:10 6m 8s
Merge branch 'master' of github.com:crest-lab/crest into devel CI #188: Commit 3ade665 pushed by pprcht
April 21, 2024 13:04 5m 53s devel
devel
April 21, 2024 13:04 5m 53s
Partial rewrite of OpenMP handler routines CI #187: Commit 86d275a pushed by pprcht
April 19, 2024 21:55 5m 49s devel
devel
April 19, 2024 21:55 5m 49s
Fix unitialized boolean causing issues in gcc build CI #186: Commit c0fbe01 pushed by pprcht
April 19, 2024 12:57 14m 14s devel
devel
April 19, 2024 12:57 14m 14s
fixes (start v3.0.1) (#286) CI #185: Commit 8125b83 pushed by pprcht
April 18, 2024 19:12 6m 24s devel
devel
April 18, 2024 19:12 6m 24s
Formal printout updates for 3.0 (#283) CI #184: Commit d321183 pushed by pprcht
April 18, 2024 14:15 6m 15s master
master
April 18, 2024 14:15 6m 15s
Add gfn0 dipole extraction (which is from EEQ rather than a density) CI #183: Commit c68d8d0 pushed by pprcht
April 17, 2024 17:43 6m 27s devel
devel
April 17, 2024 17:43 6m 27s
Change tblite WBOs to the (correct) occupation dependent version CI #182: Commit 483af80 pushed by pprcht
April 17, 2024 16:54 8m 43s devel
devel
April 17, 2024 16:54 8m 43s
Add small molecule ANCOPT testcase CI #181: Commit 6443373 pushed by pprcht
April 16, 2024 17:38 6m 17s devel
devel
April 16, 2024 17:38 6m 17s
Fix unitinitalized bool in sspevx wrapper that led to optimization er… CI #180: Commit e184297 pushed by pprcht
April 16, 2024 16:51 10m 28s devel
devel
April 16, 2024 16:51 10m 28s
tblite dipole calculation (also for Hessian) CI #179: Commit b4a01b4 pushed by pprcht
April 10, 2024 00:32 6m 24s devel
devel
April 10, 2024 00:32 6m 24s
Merge branch 'crest-lab:master' into devel CI #178: Commit 935ee8a pushed by pprcht
April 6, 2024 17:52 6m 7s devel
devel
April 6, 2024 17:52 6m 7s
Formal printout updates for 3.0 CI #177: Commit e3ceb33 pushed by pprcht
April 6, 2024 17:50 6m 3s devel
devel
April 6, 2024 17:50 6m 3s
Make refinement presorting optional argument in toml input CI #176: Commit f240551 pushed by pprcht
March 19, 2024 15:11 6m 27s devel
devel
March 19, 2024 15:11 6m 27s
Restore old behaviour of --mdopt output ensemble CI #175: Commit 4ea0dea pushed by pprcht
March 19, 2024 13:25 6m 14s devel
devel
March 19, 2024 13:25 6m 14s