Ase enforce hydrostatic strain during volume optimization

[jan-janssen]

Summary by CodeRabbit

• New Features

  • Introduced a new option to control deformation constraints during volume optimization, giving users enhanced control over the process with hydrostatic deformation enabled by default.

• Documentation

  • Updated the usage guide to include details on the new parameter for improved clarity.

[coderabbitai]

Walkthrough

This update introduces a new boolean parameter, hydrostatic_strain, to the optimize_volume_with_ase function in atomistics/calculators/ase.py. The function signature now accepts hydrostatic_strain (defaulting to True) and its docstring is updated accordingly. Additionally, when instantiating the optimizer object, the parameter is passed into the filter class constructor along with the atomic structure, altering the internal instantiation process.

Changes

File	Change Summary
atomistics/.../ase.py	Updated optimize_volume_with_ase: added hydrostatic_strain parameter (default True) to the method signature and docstring, and passed it to the filter class during optimizer instantiation.

Sequence Diagram(s)

sequenceDiagram
    participant U as User
    participant OV as optimize_volume_with_ase
    participant AO as ASE Optimizer Object
    participant F as Filter Class
    U->>OV: Call function with structure, ASECalculator, Optimizer, kwargs, filter_class, hydrostatic_strain
    OV->>AO: Instantiate optimizer object with filter_class and hydrostatic_strain
    AO->>F: Create filter using atoms and hydrostatic_strain parameter
    F-->>AO: Return filter instance
    AO-->>OV: Return optimized structure

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Possibly related PRs

• Implement optimize volume #431: Introduced the original optimize_volume_with_ase function; this PR directly modifies that function by adding the hydrostatic_strain parameter.

Poem

I'm a rabbit in the code field, hopping along,
Adding new parameters with a rhythm and a song.
Hydrostatic strain now leads the way,
Guiding atoms step by step, come what may.
With every hop in neat precision,
I celebrate our code's new vision! 🐇✨

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• atomistics/calculators/ase.py (3 hunks)

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🔇 Additional comments (1)

atomistics/calculators/ase.py (1)

324-358: Approve new parameter to control volume optimization constraints.

The addition of the hydrostatic_strain parameter (defaulting to True) allows users to specify whether they want to restrict cell deformation to hydrostatic strain during volume optimization. This is a useful enhancement that provides more flexibility when optimizing atomic structures.

When hydrostatic_strain=True, the cell is constrained to uniform scaling in all directions, which is appropriate for isotropic materials. For anisotropic materials, setting it to False would allow the cell to deform differently along different axes.

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 85.07%. Comparing base (0c54346) to head (d709ea9).
Report is 2 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #441   +/-   ##
=======================================
  Coverage   85.07%   85.07%           
=======================================
  Files          42       42           
  Lines        2546     2546           
=======================================
  Hits         2166     2166           
  Misses        380      380           

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