crest-lab/crest v3.0.1

crest version 3.0.1

on GitHub

CREST 3.0 Hotfixes

What's Changed

• Address errors of issues #281
• Restore printout of kpush, mentioned in #284
• Address thread OpenMP handling issues of #284 and #285, see #289
• Fix uninitialized boolean bug in gcc build #287
• Fix axis bug causing #296
• Address QCG issues #297 and #294
• Singlepoint and optimization printout cleanup

Other Additions

• Allow tblite parameter file read-in in #303
• Implement dipole and atomic charges readout for tblite calculators, gfn0 and gfnff
• CMake-based unit tests (run make test after building)

Full Changelog: v3.0...v3.0.1