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Memory Leak behavior of tblite when using MKL as LAPACK and BLAS back… CI #65: Commit 1665c59 pushed by thfroitzheim
August 5, 2024 16:02 15m 15s main
main
August 5, 2024 16:02 15m 15s
q-vSZP basis with 3 x nat size of the coefficient derivative (transfe… CI #64: Commit a9d50cb pushed by thfroitzheim
August 1, 2024 12:38 3m 38s gradient
gradient
August 1, 2024 12:38 3m 38s
q-vSZP basis with 3 x nat size of the coefficient derivative (transfe… CI #63: Commit a9d50cb pushed by thfroitzheim
August 1, 2024 11:45 3m 27s ceh-grad
ceh-grad
August 1, 2024 11:45 3m 27s
Gradient for the potential of the electrostatics. CI #62: Commit ff9b944 pushed by thfroitzheim
August 1, 2024 09:22 6m 26s coulomb-pot-grad
coulomb-pot-grad
August 1, 2024 09:22 6m 26s
Remove error container from ceh_singlepoint. Add consistent timing. (… CI #61: Commit 6426ee4 pushed by thfroitzheim
August 1, 2024 07:59 12m 58s coulomb-pot-grad
coulomb-pot-grad
August 1, 2024 07:59 12m 58s
Minor cleanup CI #60: Commit c146577 pushed by thfroitzheim
July 31, 2024 20:10 4m 2s ceh-grad
ceh-grad
July 31, 2024 20:10 4m 2s
Transfer all CEH gradient development to the new main CI #59: Commit 73ffa96 pushed by thfroitzheim
July 31, 2024 19:49 13m 10s ceh-grad
ceh-grad
July 31, 2024 19:49 13m 10s
Remove error container from ceh_singlepoint. Add consistent timing. (… CI #58: Commit 6426ee4 pushed by thfroitzheim
July 31, 2024 14:26 18m 40s ceh-grad
ceh-grad
July 31, 2024 14:26 18m 40s
Remove error container from ceh_singlepoint. Add consistent timing. (… CI #57: Commit 6426ee4 pushed by thfroitzheim
July 31, 2024 12:31 6m 4s main
main
July 31, 2024 12:31 6m 4s
Merge pull request #1 from thfroitzheim/ceh-v2-fix-acs CI #56: Commit 3383234 pushed by thfroitzheim
July 31, 2024 12:27 4m 14s ceh-v2
ceh-v2
July 31, 2024 12:27 4m 14s
Remove double error allocation. CI #55: Commit eaa9332 pushed by thfroitzheim
July 31, 2024 12:17 7m 20s ceh-context
ceh-context
July 31, 2024 12:17 7m 20s
Remove error container from ceh_singlepoint. Add consistent timing. CI #54: Commit d5da6e8 pushed by thfroitzheim
July 31, 2024 10:57 6m 21s ceh-context
ceh-context
July 31, 2024 10:57 6m 21s
Electrostatics and second version parameters for CEH (#190) CI #53: Commit 6b7ee4e pushed by thfroitzheim
July 31, 2024 08:50 13m 20s ceh-context
ceh-context
July 31, 2024 08:50 13m 20s
Electrostatics and second version parameters for CEH (#190) CI #52: Commit 6b7ee4e pushed by thfroitzheim
July 31, 2024 08:48 7m 34s main
main
July 31, 2024 08:48 7m 34s
Revert CN tests by using the old kcn values. CI #51: Commit 4140157 pushed by thfroitzheim
July 31, 2024 08:38 6m 32s ceh-coulomb-v2
ceh-coulomb-v2
July 31, 2024 08:38 6m 32s
Inclusion of approximate electrostatics based on the EN-weighted CN a… CI #50: Commit 133fe7c pushed by thfroitzheim
July 31, 2024 07:56 6m 16s ceh-coulomb-v2
ceh-coulomb-v2
July 31, 2024 07:56 6m 16s
Raise error for too heavy elements (#188) CI #49: Commit 0679707 pushed by thfroitzheim
July 31, 2024 07:36 13m 27s ceh-coulomb-v2
ceh-coulomb-v2
July 31, 2024 07:36 13m 27s
Raise error for too heavy elements (#188) CI #48: Commit 0f43a7d pushed by thfroitzheim
July 31, 2024 07:33 5m 58s ceh-coulomb
ceh-coulomb
July 31, 2024 07:33 5m 58s
Raise error for too heavy elements (#188) CI #47: Commit 0679707 pushed by thfroitzheim
July 31, 2024 07:21 6m 27s main
main
July 31, 2024 07:21 6m 27s
Inclusion of approximate electrostatics based on the electronegativit… CI #46: Commit 5a4d1fd pushed by thfroitzheim
July 30, 2024 21:32 8m 10s ceh-coulomb
ceh-coulomb
July 30, 2024 21:32 8m 10s
Refactor driver_guess (#189) CI #45: Commit 55c4c45 pushed by thfroitzheim
July 30, 2024 20:46 13m 31s ceh-coulomb
ceh-coulomb
July 30, 2024 20:46 13m 31s
Refactor driver_guess (#189) CI #44: Commit 55c4c45 pushed by thfroitzheim
July 30, 2024 20:36 5m 54s main
main
July 30, 2024 20:36 5m 54s
Fix for integral transformation and diatomic frame overlap (#186) CI #43: Commit 79d8f9a pushed by thfroitzheim
July 30, 2024 18:42 6m 21s main
main
July 30, 2024 18:42 6m 21s
Fix q-vSZP coefficient graident for full 3 x N dimensions. Workaround… CI #42: Commit 0283c3a pushed by thfroitzheim
July 30, 2024 14:29 3m 51s q-vSZP
q-vSZP
July 30, 2024 14:29 3m 51s
Merge pull request #1 from thfroitzheim/ceh-v2-fix-acs CI #41: Commit 3383234 pushed by thfroitzheim
July 30, 2024 12:03 12m 46s ceh-v2
ceh-v2
July 30, 2024 12:03 12m 46s