Load MACE-OFF pretrained models into DeePMD-GNN for MD simulations#96

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Copilot wants to merge 15 commits intomasterfrom

copilot/add-mace-off-support-sander

Commits on Feb 13, 2026

Initial plan
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Add MACE-OFF model support and sander interface for QM/MM simulations

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Update README with sander QM/MM documentation

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Fix test comment to accurately describe test data

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Fix QM/MM atom counting logic and clarify energy units in documentation

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Fix Python 3.9 compatibility by using Union type hints

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Reimplement MACE-OFF support correctly through DeePMD-kit wrapper

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Add validation and error handling for MACE-OFF model loading

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Improve code quality: add atomic number validation, refactor defaults, fix formatting

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Final code quality improvements: type annotations, docstrings, validation

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Add CLI, unit tests, and pass pre-commit checks

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Replace mocked tests with real MACE-OFF model tests

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Replace print statements with proper logging and fix exception handling

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prevent circle imports
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