Allow Structure.interpolate to extrapolate

[kyledmiller]

Summary

Major changes:

• added optional parameter to allow Structure.interpolate() to extrapolate beyond the end_structure. The parameter is the fractional amount of extrapolation beyond $q=1$ if $q$ is the normalized interpolation mode amplitude. Thus, extrapolation=0.5 would produce structures spanning $q \in [0,1.5]$. This is helpful for capturing the outer piece of potential energy wells, e.g., when fitting a Landau model to an 2nd order structural phase transition.

Todos

Create tests

Checklist

• Google format doc strings added. Check with ruff.
• Type annotations included. Check with mypy.
• Tests added for new features/fixes.
• If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

[janosh]

Could you add a test for this new keyword?

[kyledmiller]

Yep, It's on my to-do list. I'll try to get the tests written by the end of the week.

…

On Nov 26, 2023, 5:16 PM, at 5:16 PM, Janosh Riebesell ***@***.***> wrote: @janosh requested changes on this pull request. > @@ -2138,6 +2138,7 @@ def interpolate( interpolate_lattices: bool = False, pbc: bool = True, autosort_tol: float = 0, + extrapolation: float = 0, Could you add a test for this new keyword? -- Reply to this email directly or view it on GitHub: #3467 (review) You are receiving this because you authored the thread. Message ID: ***@***.***>

[kyledmiller]

Tests written

[janosh]

Tests look great! Just 1 line length issue left before we can merge.

[kyledmiller]

Looks good. I fixed that and also added some additions about cell setting & site order consistency to the docstring. If you don't think it belongs or should be in a separate PR, let me know.