Workflow for Quasi-harmonic approximation (forcefields and VASP)

[JaGeo]

Continues #902 .

ToDo:

• [x] Reduce number of steps in the workflow
• [x] Finalize Force field tests
• [x] Check all units and add field descriptions
• [x] Extend the tests
• [x] Fix all linting issues
• [x] add options for different eos fits
• [x] add a VASP Workflow (with minimal settings)
• [x] Job names are updated
• [x] Check execution order (resolved)
• [x] Add tests for VASP workflow (due to issues with the naming convention, I reduced the VASP test workflow to 1 optimization, 1 eos structures, 1 phonon run and skipped the analysis step)
• [ ] check born_maker initialisation
• [ ] Add large amounts of data to data store
• [ ] Figure out good vasp settings for the optimization and how to deal with prev_dir
• [ ] make sure everything is correct (test 1 or 2 compounds)
• [ ] Document the new workflows

[JaGeo]

I tracked it down. As soon as I initialize PhonopyQHA, I cannot jsanitanize the document. Even in cases when none of the outputs are used for the document. This is an extremely weird error and I might have to go through the phonopy source to understand where this might be coming from.

[JaGeo]

I think it is this line here: https://github.com/phonopy/phonopy/blob/04f912a77e3efbac00a9987b545fc4f5e8927eb9/phonopy/qha/eos.py#L134

Afterwards all warnings are turned into exceptions and none of the tests are running as before anymore.

[JaGeo]

@utf this would be ready for a review (when there is some time). prev_dir is not perfectly handled yet. Happy to hear your thoughts on this.

[JaGeo]

Thermal expansion from DFT (PBEsol) with 4 frames and 15 Angstrom unit cells (fit only in the +-5% region):

(I still need to set better defaults)

[JaGeo]

@tpurcell90 this one would be nearly ready. If you have time, you could have a look here.

[tpurcell90]

Yes do you want me to do directly in this PR or in a separate branch that gets merged in (not sure if there are concurrent changes going on)?

[JaGeo]

@tpurcell90 i have stopped working on it for now. Tests have been passing and I am waiting for further feedback from @utf .

But you might want to use your own branch starting from this one.

[tpurcell90]

Okay I will start my own branch and then merge things in once done just in case

[tpurcell90]

It might make more sense for #889 to be fully merged in before I adapt this one. Since that one seems to just need a final merge. Since this also uses eos workflows I don't want to conflict with what @ansobolev did

[JaGeo]

Ah, I see! @tpurcell90

[JaGeo]

@tpurcell90 to add, i don't rely on the full eos workflow as it would be too hard to modify. Therefore, I would not expect many conflicts.

[JaGeo]

@utf I would be really happy if this could be merged. I would like to show this in an upcoming presentation (~2 weeks).