Added key 'extra_scf_print' to ensure parsing the Fock matrix

hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

https://hackingmaterials.github.io/atomate

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Added key 'extra_scf_print' to ensure parsing the Fock matrix #759

Closed sudarshanv01 closed 1 year ago

sudarshanv01 commented 2 years ago

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 commented 2 years ago

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

Zhuoying commented 2 years ago

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.

sudarshanv01 commented 2 years ago

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.