Q-Chem 6 + Misc Updates

[samblau]

Summary

• A variety of additions and modifications for Q-Chem 6, including supporting new Q-Chem features and updating Pymatgen and Custodian functionality and default values.
• Parsing raw gradient and Hessian files. Hessians are particularly important, because they are not printed in the output file, and saving them allows us to then print them out and use them as inputs to a subsequent optimization calculation.
• Some minor additions related to dipoles and HOMO/LUMO gap info.

[samblau]

@Zhuoying, what's up with all the failing VASP tests? I haven't changed any VASP code. Might be due to switching to a newer pymatgen version? Your help would be appreciated.

[samblau]

@naik-aakash Seems like lobster tests are failing here too

[JaGeo]

Some keys in the lobsterout class changed. We will fix it. Shouldn't take too long.

[naik-aakash]

@naik-aakash Seems like lobster tests are failing here too

@samblau , I will fix it tomorrow morning. Thanks for notifying. :-)

[naik-aakash]

#771 Hi @samblau , This PR should fix failing lobster tests with updated pymatgen.

[Zhuoying]

Hi @samblau , thanks for the PR. I just merged the PR by @naik-aakash on lobster test fix.
You could git pull first. I saw a failure in atomate/qchem/tests/test_drones.py may need a fix before passing the tests. If all tests pass, I will merge this PR. Thanks!

[samblau]

@Zhuoying We're good to go

[Zhuoying]

@samblau Great! Thanks for the excellent contribution. I just merged it~