FrechetCellFilter is added for variable cell relaxation in Relaxer class

[kenko911]

Summary

The FrechetCellFilter class is added for variable cell relaxation in Relaxer. It achieves better convergence with respect to cell variables.

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)

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[coderabbitai]

Walkthrough

The main change in the ase.py file within src/matgl/ext includes introducing a new FrechetCellFilter import from ase.filters and updating the relax function to support a new ase_cellfilter parameter. This parameter determines whether to use a FrechetCellFilter or an ExpCellFilter, enabling more flexible filtering options.

Changes

Files	Change Summary
src/matgl/ext/ase.py	Added from ase.filters import FrechetCellFilter; updated relax function parameters and logic to select between FrechetCellFilter and ExpCellFilter based on ase_cellfilter value.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant relax Function
    participant FrechetCellFilter
    participant ExpCellFilter

    User->>relax Function: Call relax with ase_cellfilter="Frechet"
    alt ase_cellfilter=="Frechet"
        relax Function->>FrechetCellFilter: Instantiate FrechetCellFilter
    else ase_cellfilter=="Exp"
        relax Function->>ExpCellFilter: Instantiate ExpCellFilter
    end
    relax Function-->>User: Return filtered result

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Recent review details

Configuration used: .coderabbit.yaml
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 82f359a and 4171d7b.

Files selected for processing (1)

• src/matgl/ext/ase.py (3 hunks)

Additional comments not posted (5)

src/matgl/ext/ase.py (5)

20-20: Import of FrechetCellFilter added.

The addition of FrechetCellFilter from ase.filters is consistent with the PR's objective to enable variable cell relaxation using this filter. Ensure that all dependencies and usage contexts within the project also reflect this change, if necessary.

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257-258: Updated method signature in Relaxer.relax.

The method signature now includes ase_cellfilter and params_asecellfilter, which allows for dynamic selection between FrechetCellFilter and ExpCellFilter. This is a significant enhancement aligning with the PR's objectives to enable more flexible cell relaxation options.

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272-273: Documentation update for new parameters.

The documentation clearly explains the purpose of ase_cellfilter and params_asecellfilter, providing references and examples. This is helpful for users and maintains good documentation practices.

Also applies to: 275-275

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286-290: Conditional creation of cell filters.

The implementation correctly creates either a FrechetCellFilter or an ExpCellFilter based on the ase_cellfilter parameter. This dynamic approach enhances flexibility in the relaxation process.

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299-299: Proper handling of atoms object after relaxation.

The method correctly checks if the atoms object is wrapped by a cell filter and extracts the underlying Atoms object if necessary. This ensures that the return structure is always of the expected type.

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