[WIP] 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[bot]]

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%.

:exclamation: 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%)	:arrow_down:
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.

[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, can I check the status of this PR?

[fraricci]

Hi @utf . I completely missed your last ping. Yes, please go through it and let me know what's still missing. I think I covered all of your suggestions. Thanks!

[computron]

@fraricci can you remove the WIP tag, ensure the checks are completed (and conflicts are resolved), and request a re-review?

[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.