Ferroelectric Workflow

[fraricci]

This is a first version of the Ferroelectric wf and represents a porting of the the same wf from atomate.

It works properly with a known ferroelectric material (KNbO3), but several things are still missing.

Here a partial list:

• review the logic
• add docs
• add tests
• review format using pre-commit

It is my first atomate2/jobflow wf therefore any feedback is welcome.
I took inspiration from other wf in core.py and elastic.py.

[codecov]

Codecov Report

Merging #196 (149b012) into main (98f3ed5) will increase coverage by 6.49%.
Report is 926 commits behind head on main.
The diff coverage is 1.82%.

❗ Current head 149b012 differs from pull request most recent head 75ae38d. Consider uploading reports for the commit 75ae38d to get more accurate results

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #196      +/-   ##
==========================================
+ Coverage   65.90%   72.40%   +6.49%     
==========================================
  Files          73       55      -18     
  Lines        7048     4870    -2178     
  Branches      901      707     -194     
==========================================
- Hits         4645     3526    -1119     
+ Misses       2137     1158     -979     
+ Partials      266      186      -80     

Files	Coverage Δ
src/atomate2/vasp/jobs/core.py	87.50% <75.00%> (-2.09%)	⬇️
src/atomate2/vasp/schemas/ferroelectric.py	0.00% <0.00%> (ø)
src/atomate2/vasp/flows/ferroelectric.py	0.00% <0.00%> (ø)
src/atomate2/vasp/jobs/ferroelectric.py	0.00% <0.00%> (ø)

... and 61 files with indirect coverage changes

[fraricci]

Added some initial test mostly.
I tested the wf with Fireworks and with an external output db.

[utf]

Hi @fraricci, thanks for this, it looks great!

Are you able to install and run the pre-commit hook?

pip install pre-commit
pre-commit install
pre-commit run --all-files

This will then get run automatically any time you commit anything to github.

[fraricci]

Sure, I'll give it a try soon.

[utf]

Hi @fraricci, thanks very much for this. Its looking very nice and will be a great feature to have in atomate2.

I've added some detailed comments that move the workflow more in line with atomate2 vs atomate1.

Happy to answer any questions if things aren't clear.

Thanks again!

[utf]

See previous comments:

1. You should pass prev_vasp_dir
2. You should pass the polarisation maker into this function to allow customisation.

Can you also add some metadata about the transformations. E.g. a dict of the initial structure, final structure, and interpolation index? As this will allow the reconstruction of the interpolation later on in a builder. E.g., see what we did in the elastic workflow:

atomate2/src/atomate2/vasp/jobs/elastic.py

Line 207 in 98f3ed5

elastic_relax_maker.write_additional_data["transformations:json"] = ts

Note, this uses transformations.json but you could write any json file you'd like. E.g., the electron-phonon workflow writes a custom file:

atomate2/src/atomate2/vasp/jobs/elph.py

Lines 171 to 178 in 98f3ed5

	info = {
	"temperature": temp,
	"original_structure": original_structure,
	"supercell_structure": supercell_structure,
	}
	elph_job.update_maker_kwargs(
	{"_set": {"write_additional_data->elph_info:json": info}}, dict_mod=True
	)

[fraricci]

Glad you like it! Thanks a lot for revising the whole thing. I had quick look at your comments and suggestions.
They actually cover most of the questions I had when I was implementing this wf.
I'll get back to this and implement you suggestions soon.
Thanks!

[utf]

Hi @fraricci, please can you merge main into this branch? Something seems to have happened to it and now there are 621 files changed.

[fraricci]

Hey! Yeah, I think I messed this branch up trying to sync it to the upstream with git rebase. I'll check what I can do.

[fraricci]

This branch got broken in some way. New and cleaner pull request opened #1012. This one can be closed.