Skip to content

crest version 3.0.1
Compare
Choose a tag to compare
@pprcht pprcht released this 07 May 13:19
· 95 commits to master since this release
v3.0.1
1782d7d
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Learn about vigilant mode.

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

Assets 3
Loading