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Feat: Add run types for GW calculations #1105

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yanghan234
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Added GW-related configurations and modified utilities

This PR is a dependency of a PR in the atomate2 repo [WIP] feat: GW workflow with VASP. I previously submitted a PR in #1099 . However, I realized that I did not properly modified the calculation types, enums, etc. In this PR, these have been corrected.

Contributor Checklist

  • Added run types and calculations types for GW calculations
  • Modified the utils to identify GW calculations
  • I have run the tests locally and they passed.

Tagging @mkhorton for awareness.

@tsmathis
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Thanks for resubmitting @yanghan234, your last PR got submitted right as we were updating how we generate the calc_type/run_type enums, sorry for the extra work.

Re: the empty CONTCAR, when might that apply? Is that an edge case specific to the GW workflow?

@yanghan234
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Thanks @tsmathis, yes, this is the edge case that I only oberve in the G0W0 calculation. In the G0W0 calculation, ionic steps are never updated. In addition, there is only one electronic step in such calculations, i.e. NELM = 1 or NELMGW=1. This is probably the reason that the CONTCAR is not written.

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