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REVISED: Implementation of the density tight-binding (PTB) method CI #1428: Pull request #963 opened by marcelmbn
February 12, 2024 20:27 9m 33s marcelmbn:ptb_albert
marcelmbn:ptb_albert
February 12, 2024 20:27 9m 33s
Fix build error "macro names must be identifiers" CI #1427: Pull request #962 synchronize by JoelEinbinder
February 12, 2024 05:15 5m 37s JoelEinbinder:fix_compile
JoelEinbinder:fix_compile
February 12, 2024 05:15 5m 37s
Periodic boundary conditions in GFN-FF (#929) CI #1425: Commit 6c2a62a pushed by Thomas3R
February 8, 2024 16:17 3m 14s main
main
February 8, 2024 16:17 3m 14s
Periodic boundary conditions in GFN-FF CI #1424: Pull request #929 synchronize by MtoLStoN
February 8, 2024 15:56 8m 53s Thomas3R:main
Thomas3R:main
February 8, 2024 15:56 8m 53s
reformat indentations CI #1423: Commit 950be23 pushed by Albkat
February 5, 2024 13:34 3m 51s ptb
ptb
February 5, 2024 13:34 3m 51s
Add charge and uhf information into setup (#960) CI #1422: Commit 47b0e9d pushed by Albkat
February 4, 2024 09:03 9m 21s main
main
February 4, 2024 09:03 9m 21s
Add charge and uhf information into setup CI #1421: Pull request #960 synchronize by Albkat
February 3, 2024 17:55 7m 29s 945-print-chrg-and-uhf-in-the-output
945-print-chrg-and-uhf-in-the-output
February 3, 2024 17:55 7m 29s
change set to mol CI #1420: Commit ec8565d pushed by Albkat
February 3, 2024 17:55 5m 11s 945-print-chrg-and-uhf-in-the-output
945-print-chrg-and-uhf-in-the-output
February 3, 2024 17:55 5m 11s
Add charge and uhf information into setup CI #1419: Pull request #960 opened by Albkat
February 2, 2024 16:47 7m 47s 945-print-chrg-and-uhf-in-the-output
945-print-chrg-and-uhf-in-the-output
February 2, 2024 16:47 7m 47s
Add charge and uhf information into setup CI #1418: Commit fbbe933 pushed by Albkat
February 2, 2024 16:46 10m 9s 945-print-chrg-and-uhf-in-the-output
945-print-chrg-and-uhf-in-the-output
February 2, 2024 16:46 10m 9s
aISS docking update for next QCG version (#956) CI #1417: Commit a523bf1 pushed by cplett
February 1, 2024 10:26 8m 30s main
main
February 1, 2024 10:26 8m 30s
aISS docking update for next QCG version CI #1416: Pull request #956 synchronize by cplett
January 31, 2024 11:44 7m 29s cplett:aISS_update
cplett:aISS_update
January 31, 2024 11:44 7m 29s
remove timing printout for --ohess flag (#958) CI #1415: Commit 25d87c3 pushed by Albkat
January 31, 2024 08:42 8m 1s main
main
January 31, 2024 08:42 8m 1s
remove timing printout for --ohess flag CI #1414: Pull request #958 opened by Albkat
January 30, 2024 15:19 7m 53s Albkat:main
Albkat:main
January 30, 2024 15:19 7m 53s
aISS docking update for next QCG version CI #1413: Pull request #956 opened by cplett
January 26, 2024 13:36 5m 13s cplett:aISS_update
cplett:aISS_update
January 26, 2024 13:36 5m 13s
constrain all atoms (#928) CI #1412: Commit 803bc69 pushed by Albkat
January 25, 2024 09:11 8m 8s main
main
January 25, 2024 09:11 8m 8s
refactor geometry optimization (part 1) (#947) CI #1411: Commit 10de8e0 pushed by Albkat
January 24, 2024 07:36 5m 13s main
main
January 24, 2024 07:36 5m 13s
add description of xtbtopo.mol (#951) CI #1410: Commit cec1c66 pushed by Albkat
January 24, 2024 07:34 5m 10s main
main
January 24, 2024 07:34 5m 10s
constrain all atoms CI #1409: Pull request #928 synchronize by Albkat
January 23, 2024 17:16 5m 33s Albkat:main
Albkat:main
January 23, 2024 17:16 5m 33s
refactor geometry optimization (part 1) CI #1408: Pull request #947 synchronize by Albkat
January 23, 2024 16:41 7m 36s Albkat:TS
Albkat:TS
January 23, 2024 16:41 7m 36s
refactor geometry optimization (part 1) CI #1407: Pull request #947 synchronize by Albkat
January 23, 2024 16:28 4m 52s Albkat:TS
Albkat:TS
January 23, 2024 16:28 4m 52s
add description of xtbtopo.mol CI #1406: Pull request #951 synchronize by Albkat
January 23, 2024 15:26 7m 55s issue950
issue950
January 23, 2024 15:26 7m 55s
add description of xtbtopo.mol CI #1405: Commit 7a25763 pushed by Albkat
January 23, 2024 15:26 8m 19s issue950
issue950
January 23, 2024 15:26 8m 19s
mindless benchmark fix uhf (#953) CI #1404: Commit 20f56a7 pushed by Albkat
January 23, 2024 07:33 8m 27s main
main
January 23, 2024 07:33 8m 27s
refactor geometry optimization (part 1) CI #1403: Pull request #947 synchronize by Albkat
January 22, 2024 18:11 4m 50s Albkat:TS
Albkat:TS
January 22, 2024 18:11 4m 50s