Parsing the Fock matrix and eigenvalues from the QChem output file

[sudarshanv01]

Summary

I am not sure if this typically required output to be parsed from a QChem file, so please feel free to let me know if this is not of interest.

This PR includes changes to qchem/outputs.py and qchem/utils.py files. In case the Fock-matrix and eigenvalues are requested by the user (though the flags scf_final_print or scf_print), the modifications to outputs.py allows for parsing both these quantities.

Additional dependencies introduced (if any)

No additional dependencies.

TODO (if any)

If this parsing is of interest, other matrix quantities such as the coefficients of the MO can be parsed by the same function in qchem/utils.py. Tests need to be added as well.

Checklist

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• [x] Tests have been added for any new functionality or bug fixes.
• [ ] All linting and tests pass.

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[rkingsbury]

Thanks Sudarshan! Flagging @samblau for comment. I don't use these features so don't have much to say other than I think it's great when our IO classes support as many features of the underlying code as possible.

[coveralls]

Coverage remained the same at 0.0% when pulling 15807dbaa49edeba884e4a02851cfaec005acc16 on sudarshanv01:qchem_io_eigenvals into c1f1e95d93a1fab758610aeb9a68d5711e1fce82 on materialsproject:master.

[sudarshanv01]

Hi @samblau ! I have added tests for parsing the Fock matrix and eigenvalues through the latest commit. These tests have been added to test_outputs.py and test_sets.py. Pylint requested changes in parts of the code that I have not changed are highlighted through comments.

Note that this commit is needed to complete this PR on atomate (which fails tests because it doesn't have the right keys for a dict implemented through this PR).

[sudarshanv01]

Thanks @janosh for taking a look at this! It appears that all checks pass now.

[samblau]

Looks good to me, let's get this PR merged @mkhorton @shyuep

[mkhorton]

Done :) thanks @sudarshanv01!