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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
Fix reading of dielectric constant CI #170: Commit 2dad46e pushed by thfroitzheim
8m 59s constraints
constraints
8m 59s
Fix failing GFN1 tests to be consistent with tblite CI #169: Commit d57e4c2 pushed by thfroitzheim
11m 36s constraints
constraints
11m 36s
Fix typo CI #168: Commit ee9f05d pushed by thfroitzheim
7m 6s constraints
constraints
7m 6s
Consistent energy and tests CI #167: Commit 499e7de pushed by thfroitzheim
7m 56s constraints
constraints
7m 56s
Add to readme CI #166: Commit 83a9211 pushed by thfroitzheim
9m 36s constraints
constraints
9m 36s
Fix the actual precompiler problem CI #165: Commit 3ed976e pushed by thfroitzheim
8m 43s constraints
constraints
8m 43s
Fix Cmake/meson CI #164: Commit 2709c62 pushed by thfroitzheim
9m 48s constraints
constraints
9m 48s
Fix preprocessor flags and small cleanup CI #163: Commit 4ec8950 pushed by thfroitzheim
8m 37s constraints
constraints
8m 37s
Cleanup CI #162: Commit 0a3e807 pushed by thfroitzheim
9m 23s constraints
constraints
9m 23s
Add properties for tblite via the post-processing and fix fukui indic… CI #161: Commit 92692cb pushed by thfroitzheim
11m 37s constraints
constraints
11m 37s