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Implementation of CEH Hamiltonian gradients. Restructuring Overlap in… CI #88: Commit 7232921 pushed by thfroitzheim
October 11, 2024 11:22 1m 50s ceh-hamiltonian-gradient
ceh-hamiltonian-gradient
October 11, 2024 11:22 1m 50s
Gradient of the electrostatics potential (#193) CI #87: Commit a3e3c16 pushed by thfroitzheim
October 10, 2024 09:27 4m 0s ceh-hamiltonian-gradient
ceh-hamiltonian-gradient
October 10, 2024 09:27 4m 0s
Fix rebase issues CI #86: Commit cf0ebd0 pushed by thfroitzheim
October 10, 2024 08:30 1m 54s gradient
gradient
October 10, 2024 08:30 1m 54s
Reworked exchange implementation. Including native implementation and… CI #85: Commit f62cba8 pushed by thfroitzheim
October 10, 2024 07:56 1m 57s mulliken-FX
mulliken-FX
October 10, 2024 07:56 1m 57s
Gradient of the electrostatics potential (#193) CI #84: Commit a3e3c16 pushed by thfroitzheim
October 10, 2024 07:17 2m 16s main
main
October 10, 2024 07:17 2m 16s
Change to setup-micromamba CI #83: Commit 32b9743 pushed by thfroitzheim
October 10, 2024 06:45 3m 59s doc-fix
doc-fix
October 10, 2024 06:45 3m 59s
Fix real precisions (#204) CI #82: Commit e192821 pushed by thfroitzheim
October 10, 2024 06:39 4m 26s doc-fix
doc-fix
October 10, 2024 06:39 4m 26s
Shell resolved support for potential gradients and minor fixes. CI #81: Commit 31ff69e pushed by thfroitzheim
October 9, 2024 20:28 3m 51s coulomb-pot-grad
coulomb-pot-grad
October 9, 2024 20:28 3m 51s
Update CP-CEH calculation CI #80: Commit dd5ece0 pushed by thfroitzheim
October 9, 2024 17:15 1m 52s gradient
gradient
October 9, 2024 17:15 1m 52s
Merge remote-tracking branch 'origin/main' into coulomb-pot-grad CI #79: Commit 605ab79 pushed by thfroitzheim
October 6, 2024 10:41 3m 29s coulomb-pot-grad
coulomb-pot-grad
October 6, 2024 10:41 3m 29s
Reworked exchange implementation. Including native implementation and… CI #78: Commit 659a453 pushed by thfroitzheim
October 6, 2024 10:37 1m 52s mulliken-FX
mulliken-FX
October 6, 2024 10:37 1m 52s
Introduce GP3 calculator (currently with minimal necessary parameters… CI #77: Commit 80be054 pushed by thfroitzheim
October 6, 2024 10:35 2m 5s gp3
gp3
October 6, 2024 10:35 2m 5s
Introduce GP3 calculator (currently with minimal necessary parameters… CI #76: Commit e70afaa pushed by thfroitzheim
October 6, 2024 10:31 2m 18s gp3
gp3
October 6, 2024 10:31 2m 18s
q-vSZP basis with 3 x nat size of the coefficient derivative (transfe… CI #75: Commit 4ffa750 pushed by thfroitzheim
October 6, 2024 10:28 1m 47s gradient
gradient
October 6, 2024 10:28 1m 47s
Fix real precisions (#204) CI #74: Commit e192821 pushed by thfroitzheim
October 5, 2024 06:49 9m 38s main
main
October 5, 2024 06:49 9m 38s
Introduce GP3 calculator (currently with minimal necessary parameters… CI #73: Commit 2331ed5 pushed by thfroitzheim
August 17, 2024 15:40 3m 44s gp3
gp3
August 17, 2024 15:40 3m 44s
Reworked exchange implementation. Including native implementation and… CI #72: Commit 51b6901 pushed by thfroitzheim
August 9, 2024 21:26 7m 33s mulliken-FX
mulliken-FX
August 9, 2024 21:26 7m 33s
Minor cleanup CI #71: Commit 1f732dd pushed by thfroitzheim
August 6, 2024 16:02 14m 26s mulliken-FX
mulliken-FX
August 6, 2024 16:02 14m 26s
add exchange gradients and density broyden CI #70: Commit 4ce7c8b pushed by thfroitzheim
August 6, 2024 09:14 2m 57s mulliken-FX
mulliken-FX
August 6, 2024 09:14 2m 57s
Memory Leak behavior of tblite when using MKL as LAPACK and BLAS back… CI #69: Commit 1665c59 pushed by thfroitzheim
August 6, 2024 08:40 13m 9s mulliken-FX
mulliken-FX
August 6, 2024 08:40 13m 9s
Merge branch 'tblite:main' into gradient CI #68: Commit 76107b6 pushed by thfroitzheim
August 6, 2024 07:29 10m 13s gp3
gp3
August 6, 2024 07:29 10m 13s
Merge branch 'tblite:main' into gradient CI #67: Commit 76107b6 pushed by thfroitzheim
August 6, 2024 07:27 4m 56s gradient
gradient
August 6, 2024 07:27 4m 56s
Merge branch 'tblite:main' into coulomb-pot-grad CI #66: Commit 8266825 pushed by thfroitzheim
August 6, 2024 07:26 5m 59s coulomb-pot-grad
coulomb-pot-grad
August 6, 2024 07:26 5m 59s
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