Handle non converged SCF cycles more gracefully

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

25 stars 19 forks source link

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

sktools is now issuing a reasonable error message (with basic suggestions how to troubleshoot), if slateratom did not produce required outputs.

Closes #52.