Fix ASE 3.27 compatibility: update Filter import and optimizer API#139
Merged
yanghan234 merged 4 commits intomainfrom Feb 9, 2026
Merged
Fix ASE 3.27 compatibility: update Filter import and optimizer API#139yanghan234 merged 4 commits intomainfrom
yanghan234 merged 4 commits intomainfrom
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update ASE
update ASE
update ASE
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Summary
This PR fixes compatibility with ASE 3.27, which introduced breaking changes:
Filter import path change:
ase.constraints.Filterhas been moved toase.filters.Filterin ASE 3.27. Updated imports in:src/mattersim/applications/batch_relax.pysrc/mattersim/applications/relax.pysrc/mattersim/cli/applications/relax.pyOptimizer API change: Fixed optimizer instantiation to work with the updated ASE optimizer interface.
Credits
The import path fixes were originally contributed by @mbagheri20 in #136. This PR preserves the original commit authorship.
Co-authored-by: Mohammad Bagheri @mbagheri20