atomate icon indicating copy to clipboard operation
atomate copied to clipboard

Published 20 hours ago • verified publisher icon hackingmaterials

Added key 'extra_scf_print' to ensure parsing the Fock matrix

Open sudarshanv01 opened this issue 3 years ago • 3 comments

Summary

Addition of flag extra_scf_print in the SinglePoint Fireworks. In line with this PR in pymatgen.

  • Allow the user to request for parsing of the Fock matrix, eigenvalues, etc through a single key
  • Make sure that the SCF convergence criteria is increased.

Note also that to make the commit I needed to increase the version of black to 22.3.0 (otherwise it threw up a click error). Thanks to @samblau for the discussion!

TODO (if any)

Tests need to be added.

sudarshanv01 avatar Jun 30 '22 23:06 sudarshanv01

Have added tests for the next input key extra_scf_print. Need the pymetgen PR first in order to pass tests.

sudarshanv01 avatar Jul 08 '22 18:07 sudarshanv01

Hi @sudarshanv01 just a friendly reminder that this PR has some conflicts to resolve before being merged. If you are still working on it, please let me know when it is ready. Thanks.

Zhuoying avatar Sep 20 '22 18:09 Zhuoying

Hi @Zhuoying - thanks for checking in! I am currently waiting an a related pymatgen PR to get merged (link here). Without the pymatgen PR, this current PR will fail a few tests.

sudarshanv01 avatar Sep 22 '22 14:09 sudarshanv01