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Feat: Add run types for GW calculations #1105
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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? |
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. |
@@ -748,7 +748,10 @@ def from_vasp_files( | |||
volumetric_files = [] if volumetric_files is None else volumetric_files | |||
vasprun = Vasprun(vasprun_file, **vasprun_kwargs) | |||
outcar = Outcar(outcar_file) | |||
contcar = Poscar.from_file(contcar_file) | |||
try: |
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Given your comment about when CONTCAR
is not written, could you change this to:
if not os.path.isfile(contcar_file) and vasprun.parameters.get("NELM",60) == 1:
contcar = Poscar(vasprun.final_structure)
else:
contcar = Poscar.from_file(contcar_file)
This should help separate cases where something has gone wrong (CONTCAR missing for any reason) vs. expected behavior when NELM is 1
@@ -140,4 +140,5 @@ TASK_TYPES: | |||
- Deformation | |||
- Optic | |||
- Molecular Dynamics | |||
- GW Band Structure |
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I'm not sure I would put GW Band Structure
as a task type. I think you want to add GW
to the run types based on the ALGO
. Then the corresponding task type would be NSCF Line
or NSCF Uniform
, which is what we use to indicate band structure calculations along a line in the Brillouin zone (NSCF Line
), or using a regular k-point grid (NSCF Uniform
). 'Static' is also an acceptable fallback
Also there need to be features in emmet.core.vasp.calc_types.utils
to parse these, they were in your original PR, can you migrate these over?
Thanks @esoteric-ephemera, please give me some time to fix them. Meanwhile, I realize that |
The issue with checking the enums for forks was an oversight on my part.
You don’t need to worry about that.
…On Wed, Sep 25, 2024 at 6:19 PM Han Yang ***@***.***> wrote:
Thanks @esoteric-ephemera <https://github.com/esoteric-ephemera>, please
give me some time to fix them. Meanwhile, I realize that
testing/check-enums check fails because it cannot find the branch in the
forked repo under my personal account. Is this a problem with the CI setup,
should I be concerned about this?
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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
Tagging @mkhorton for awareness.