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Electronic constraints enabled for xTB models CI #1477: Commit e05a3cb pushed by bhourahine
November 7, 2024 13:13 19m 40s xTB_elecConstraint
xTB_elecConstraint
November 7, 2024 13:13 19m 40s
Electronic constraints enabled for xTB models CI #1476: Commit 9fc6938 pushed by bhourahine
November 7, 2024 13:08 18m 13s xTB_elecConstraint
xTB_elecConstraint
November 7, 2024 13:08 18m 13s
Remove blocking of constraints with transport CI #1475: Commit 2579059 pushed by bhourahine
November 6, 2024 23:03 14m 5s transportConstraint
transportConstraint
November 6, 2024 23:03 14m 5s
Intermediate state CI #1474: Commit 64bee4a pushed by bhourahine
November 1, 2024 17:20 13m 24s opticalMatrixElements
opticalMatrixElements
November 1, 2024 17:20 13m 24s
Intermediate state CI #1473: Commit 268b0c2 pushed by bhourahine
November 1, 2024 14:04 18m 21s opticalMatrixElements
opticalMatrixElements
November 1, 2024 14:04 18m 21s
Mark linrespgrad as private CI #1472: Commit f8f8334 pushed by bhourahine
October 31, 2024 16:44 18m 35s opticalMatrixElements
opticalMatrixElements
October 31, 2024 16:44 18m 35s
CAM hamiltonian derivative wrt k CI #1471: Commit e89673b pushed by bhourahine
October 31, 2024 13:52 22m 49s opticalMatrixElements
opticalMatrixElements
October 31, 2024 13:52 22m 49s
Add halogen GFN-1 test case CI #1470: Commit 9d89096 pushed by bhourahine
October 30, 2024 17:16 21m 39s xtbEnergyParts
xtbEnergyParts
October 30, 2024 17:16 21m 39s
Derivative unpack for hybrid MPI structure CI #1469: Commit 49bb653 pushed by bhourahine
October 29, 2024 20:50 13m 50s opticalMatrixElements
opticalMatrixElements
October 29, 2024 20:50 13m 50s
WIP CI #1468: Commit f4d53b5 pushed by bhourahine
October 29, 2024 17:38 16m 6s opticalMatrixElements
opticalMatrixElements
October 29, 2024 17:38 16m 6s
Intermediate state CI #1467: Commit 44dc90f pushed by bhourahine
October 29, 2024 12:50 12m 17s opticalMatrixElements
opticalMatrixElements
October 29, 2024 12:50 12m 17s
Add divide and conquer eigensolver to modes CI #1466: Commit 091de22 pushed by bhourahine
October 29, 2024 10:50 12m 55s modesDivideAndConquer
modesDivideAndConquer
October 29, 2024 10:50 12m 55s
Splits energy for xtb into major terms CI #1465: Commit f6d0511 pushed by bhourahine
October 28, 2024 15:43 22m 20s xtbEnergyParts
xtbEnergyParts
October 28, 2024 15:43 22m 20s
ASI API bindings CI #1464: Commit 5f0e556 pushed by bhourahine
October 27, 2024 18:25 14m 2s ASI_v1.3
ASI_v1.3
October 27, 2024 18:25 14m 2s
Dielectric function and k-space derivs CI #1463: Commit 438556d pushed by bhourahine
October 27, 2024 12:07 14m 13s opticalMatrixElements
opticalMatrixElements
October 27, 2024 12:07 14m 13s
Dielectric function and k-space derivs CI #1462: Commit 7734f53 pushed by bhourahine
October 27, 2024 12:02 13m 51s opticalMatrixElements
opticalMatrixElements
October 27, 2024 12:02 13m 51s
Fix implicit solvents CI #1461: Commit 3c6b912 pushed by bhourahine
October 27, 2024 10:06 13m 36s symSolventNeighbour
symSolventNeighbour
October 27, 2024 10:06 13m 36s
Splits energy for xtb into major terms CI #1460: Commit 03fcaa4 pushed by bhourahine
October 27, 2024 10:05 13m 36s xtbEnergyParts
xtbEnergyParts
October 27, 2024 10:05 13m 36s
Fix implicit solvents CI #1459: Commit 08dd75f pushed by bhourahine
October 27, 2024 09:48 13m 21s symSolventNeighbour
symSolventNeighbour
October 27, 2024 09:48 13m 21s
Splits energy for xtb into major terms CI #1458: Commit 7d43619 pushed by bhourahine
October 27, 2024 08:56 13m 29s xtbEnergyParts
xtbEnergyParts
October 27, 2024 08:56 13m 29s
Splits energy for xtb into major terms CI #1457: Commit e098c85 pushed by bhourahine
October 26, 2024 22:23 13m 28s xtbEnergyParts
xtbEnergyParts
October 26, 2024 22:23 13m 28s
Splits energy for xtb into major terms CI #1456: Commit bcef30b pushed by bhourahine
October 26, 2024 21:53 13m 20s xtbEnergyParts
xtbEnergyParts
October 26, 2024 21:53 13m 20s
Correctly describe return for radii CI #1455: Commit 786eaaa pushed by bhourahine
October 26, 2024 19:27 13m 33s covalentRadiiModule
covalentRadiiModule
October 26, 2024 19:27 13m 33s
Species dependent radii scaling CI #1454: Commit 9773c98 pushed by bhourahine
October 26, 2024 15:20 13m 17s symSolventNeighbour
symSolventNeighbour
October 26, 2024 15:20 13m 17s
Moved unit conversion CI #1453: Commit 1d82cea pushed by bhourahine
October 24, 2024 21:53 14m 45s symSolventNeighbour
symSolventNeighbour
October 24, 2024 21:53 14m 45s