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Minor cleanup wheel #49: Commit c146577 pushed by thfroitzheim
July 31, 2024 20:10 3m 20s ceh-grad
ceh-grad
July 31, 2024 20:10 3m 20s
Transfer all CEH gradient development to the new main wheel #48: Commit 73ffa96 pushed by thfroitzheim
July 31, 2024 19:49 2m 38s ceh-grad
ceh-grad
July 31, 2024 19:49 2m 38s
Remove error container from ceh_singlepoint. Add consistent timing. (… wheel #47: Commit 6426ee4 pushed by thfroitzheim
July 31, 2024 14:26 3m 4s ceh-grad
ceh-grad
July 31, 2024 14:26 3m 4s
Remove error container from ceh_singlepoint. Add consistent timing. (… wheel #46: Commit 6426ee4 pushed by thfroitzheim
July 31, 2024 12:31 2m 54s main
main
July 31, 2024 12:31 2m 54s
Merge pull request #1 from thfroitzheim/ceh-v2-fix-acs wheel #45: Commit 3383234 pushed by thfroitzheim
July 31, 2024 12:27 2m 1s ceh-v2
ceh-v2
July 31, 2024 12:27 2m 1s
Remove double error allocation. wheel #44: Commit eaa9332 pushed by thfroitzheim
July 31, 2024 12:17 3m 2s ceh-context
ceh-context
July 31, 2024 12:17 3m 2s
Remove error container from ceh_singlepoint. Add consistent timing. wheel #43: Commit d5da6e8 pushed by thfroitzheim
July 31, 2024 10:57 2m 50s ceh-context
ceh-context
July 31, 2024 10:57 2m 50s
Electrostatics and second version parameters for CEH (#190) wheel #42: Commit 6b7ee4e pushed by thfroitzheim
July 31, 2024 08:50 3m 18s ceh-context
ceh-context
July 31, 2024 08:50 3m 18s
Electrostatics and second version parameters for CEH (#190) wheel #41: Commit 6b7ee4e pushed by thfroitzheim
July 31, 2024 08:48 2m 57s main
main
July 31, 2024 08:48 2m 57s
Revert CN tests by using the old kcn values. wheel #40: Commit 4140157 pushed by thfroitzheim
July 31, 2024 08:38 3m 3s ceh-coulomb-v2
ceh-coulomb-v2
July 31, 2024 08:38 3m 3s
Inclusion of approximate electrostatics based on the EN-weighted CN a… wheel #39: Commit 133fe7c pushed by thfroitzheim
July 31, 2024 07:56 2m 53s ceh-coulomb-v2
ceh-coulomb-v2
July 31, 2024 07:56 2m 53s
Raise error for too heavy elements (#188) wheel #38: Commit 0679707 pushed by thfroitzheim
July 31, 2024 07:36 2m 57s ceh-coulomb-v2
ceh-coulomb-v2
July 31, 2024 07:36 2m 57s
Raise error for too heavy elements (#188) wheel #37: Commit 0f43a7d pushed by thfroitzheim
July 31, 2024 07:33 3m 14s ceh-coulomb
ceh-coulomb
July 31, 2024 07:33 3m 14s
Raise error for too heavy elements (#188) wheel #36: Commit 0679707 pushed by thfroitzheim
July 31, 2024 07:21 2m 58s main
main
July 31, 2024 07:21 2m 58s
Inclusion of approximate electrostatics based on the electronegativit… wheel #35: Commit 5a4d1fd pushed by thfroitzheim
July 30, 2024 21:32 3m 0s ceh-coulomb
ceh-coulomb
July 30, 2024 21:32 3m 0s
Refactor driver_guess (#189) wheel #34: Commit 55c4c45 pushed by thfroitzheim
July 30, 2024 20:46 3m 9s ceh-coulomb
ceh-coulomb
July 30, 2024 20:46 3m 9s
Refactor driver_guess (#189) wheel #33: Commit 55c4c45 pushed by thfroitzheim
July 30, 2024 20:36 2m 54s main
main
July 30, 2024 20:36 2m 54s
Fix for integral transformation and diatomic frame overlap (#186) wheel #32: Commit 79d8f9a pushed by thfroitzheim
July 30, 2024 18:42 3m 14s main
main
July 30, 2024 18:42 3m 14s
Fix q-vSZP coefficient graident for full 3 x N dimensions. Workaround… wheel #31: Commit 0283c3a pushed by thfroitzheim
July 30, 2024 14:29 4m 3s q-vSZP
q-vSZP
July 30, 2024 14:29 4m 3s
Merge pull request #1 from thfroitzheim/ceh-v2-fix-acs wheel #30: Commit 3383234 pushed by thfroitzheim
July 30, 2024 12:03 4m 10s ceh-v2
ceh-v2
July 30, 2024 12:03 4m 10s
remove even more unnecessary imports wheel #29: Commit 8ad079b pushed by marcelmbn
July 30, 2024 11:40 1m 45s ceh-v2-fix-acs
ceh-v2-fix-acs
July 30, 2024 11:40 1m 45s
remove unnecessary imports wheel #28: Commit c72d2ca pushed by marcelmbn
July 30, 2024 11:33 1m 46s ceh-v2-fix-acs
ceh-v2-fix-acs
July 30, 2024 11:33 1m 46s
avoid redundant zero sourcing wheel #27: Commit 432feea pushed by marcelmbn
July 30, 2024 11:31 1m 56s ceh-v2-fix-acs
ceh-v2-fix-acs
July 30, 2024 11:31 1m 56s
refactor 'driver_guess.f90' workflow to allow for calculation of Ac c… wheel #26: Commit 0a2d9b4 pushed by marcelmbn
July 30, 2024 11:27 4m 0s ceh-v2-fix-acs
ceh-v2-fix-acs
July 30, 2024 11:27 4m 0s
fix 'tblite guess --method ceh' for AC's and simplify code wheel #25: Commit dacc82e pushed by marcelmbn
July 29, 2024 16:46 3m 57s ceh-v2-fix-acs
ceh-v2-fix-acs
July 29, 2024 16:46 3m 57s