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Fixed failing windows build test due to ddX error CI #195: Commit b1b1c38 pushed by robin-dahl
8m 41s update-tblite
update-tblite
8m 41s
Check if ddx is available CI #194: Commit cbb337a pushed by thfroitzheim
9m 4s update-tblite
update-tblite
9m 4s
Go back to mctc-lib version 0.5.2, but skip project export. CI #193: Commit 000db45 pushed by thfroitzheim
8m 51s update-tblite
update-tblite
8m 51s
revert to mctc-lib 0.5.1 CI #192: Commit da625e3 pushed by thfroitzheim
9m 11s update-tblite
update-tblite
9m 11s
Update tblite version CI #191: Commit 8d90252 pushed by thfroitzheim
8m 46s update-tblite
update-tblite
8m 46s
Fix L-ANC with fragmented Hessians and fixed atoms (#1429) CI #190: Commit a45f05d pushed by thfroitzheim
9m 23s main
main
9m 23s
Validate MD restart files (#1431) CI #189: Commit e4e01db pushed by thfroitzheim
9m 17s main
main
9m 17s
Update results container in the final single point of the geometry op… CI #188: Commit dafc472 pushed by thfroitzheim
2m 40s gxtb
gxtb
2m 40s
Add solvation support. CI #187: Commit 07a4b8a pushed by thfroitzheim
7m 14s gxtb
gxtb
7m 14s
Use latest version (v0.6.0) of tblite (#1408) CI #186: Commit 2b5cd48 pushed by thfroitzheim
11m 3s main
main
11m 3s
Make open-shell doublet the default for an uneven number of electrons CI #185: Commit b525e72 pushed by thfroitzheim
9m 28s fix-uhf
fix-uhf
9m 28s
Update dftd4 version and adapt to changes in tblite (#1405) CI #184: Commit 101a070 pushed by thfroitzheim
10m 20s main
main
10m 20s
Update dftd4 version and adapt to changes in tblite CI #183: Commit 12919f7 pushed by thfroitzheim
10m 14s fix-d4-dep
fix-d4-dep
10m 14s
add vtight option for gbsa grid (#1404) CI #182: Commit ebfc7bd pushed by thfroitzheim
4m 58s main
main
4m 58s
Tighten convergence for optimization and hessian CI #181: Commit 26dd68d pushed by thfroitzheim
7m 5s gxtb
gxtb
7m 5s
Activate cmake CI #180: Commit 1fd66d1 pushed by thfroitzheim
8m 48s gxtb
gxtb
8m 48s
Fix CMake/Meson CI #179: Commit f61b916 pushed by thfroitzheim
5m 41s gxtb
gxtb
5m 41s
Fix F90 naming for preprocessor CI #178: Commit d22cb44 pushed by thfroitzheim
4m 29s gxtb
gxtb
4m 29s
Add properties and molden file, fix restart and output CI #177: Commit 343aff5 pushed by thfroitzheim
3m 48s gxtb
gxtb
3m 48s
g-xTB with GBE solvation CI #176: Commit e4f64d8 pushed by thfroitzheim
10m 16s gxtb
gxtb
10m 16s
Add entries to manpage (#1398) CI #175: Commit eab23de pushed by thfroitzheim
9m 7s main
main
9m 7s
Add entries to manpage CI #174: Commit b46eb0d pushed by thfroitzheim
9m 8s man-page
man-page
9m 8s
g-xTB with GBE solvation CI #173: Commit acea99d pushed by thfroitzheim
8m 4s gxtb
gxtb
8m 4s
Activate true UHF calculation if .UHF or --uhf is given. CI #172: Commit f60001e pushed by thfroitzheim
4m 28s gxtb
gxtb
4m 28s
Activate solvation, electric fields, constraints and some properties … CI #171: Commit 9fb3b26 pushed by thfroitzheim
8m 57s main
main
8m 57s