fix: restore legacy MACE imports with ASE 3.28 - #21
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ASE 3.28 no longer exports
ExpCellFilterfromase.constraints, causing the legacy MACE optimizer import to fail andmatkit.mlipto omitrun_opt_mace.Prefer
ase.filters.ExpCellFilterwith a fallback toase.constraintsfor older ASE releases. This restores the legacy Python and CLI entry points while retaining the existing filter, optimization settings, optional dependency behavior, andase>=3.22requirement.Add seven isolated regression cases covering both ASE import layouts, missing MACE, all three optimization modes, and successful CLI output. Optimization tests use ASE's CPU EMT calculator through a stub MACE factory; they require no model downloads or GPU dependencies. Record the fix in the changelog.
Validation:
PYTHONPATH=src python -m pytest -q tests/test_mlip*.py tests/test_cli.py— 109 passed.git diff --checkpassed.Older ASE import behavior is emulated in tests; real MACE/GPU execution was not exercised.