Closed FlorianKleemiss closed 1 year ago
When using dft_grid_max_angular and making the value smaller than the default min value there is a segfault (understandably).
suggestions: Maybe atch these with error message or reduce min_angular to something smaller upon request of change?
command line to reproduce: occ sucrose.xyz pbe cc-pvtz -d def2-universal-jkfit -t 6 --dft_grid_max_angular 20
Thanks for pointing that out - I'll sort it out today. It's an easy fix.
Should be fixed as of 6a30af5
When using dft_grid_max_angular and making the value smaller than the default min value there is a segfault (understandably).
suggestions: Maybe atch these with error message or reduce min_angular to something smaller upon request of change?
command line to reproduce: occ sucrose.xyz pbe cc-pvtz -d def2-universal-jkfit -t 6 --dft_grid_max_angular 20