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AseAtomsAdaptor: Support arbitrary selective dynamics constraints #4229

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AseAtomsAdaptor: Support arbitrary selective dynamics constraints #4229

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yantar92
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Summary

Major changes:

  • Implement full selective_dynamics support when converting to/from ASE atoms.

Todos

If this is work in progress, what else needs to be done?

  • I need directions to add 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

@yantar92
AseAtomsAdaptor: Support arbitrary selective dynamics constraints
61c3055 
* src/pymatgen/io/ase.py (AseAtomsAdaptor.get_atoms): Use FixCartesian
constraint instead of FixAtoms.  FixCartesian can constrain individual
coordinates and directly map selective dynamics settings.
(AseAtomsAdaptor.get_structure): Add mapping from FixCartesian
constraint to selective dynamics.
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@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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