peterspackman / occ

Open Computational Chemistry in C++
https://peterspackman.github.io/occ/
Other
13 stars 2 forks source link

Segfault when supplying wrong dft grid options: #6

Closed FlorianKleemiss closed 1 year ago

FlorianKleemiss commented 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

peterspackman commented 1 year ago

Thanks for pointing that out - I'll sort it out today. It's an easy fix.

peterspackman commented 1 year ago

Should be fixed as of 6a30af5