fix(deepmd): expose unlabeled mixed-system loading#1033
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Document the existing labeled switch on the MultiSystems file-loading APIs and forward it explicitly so coordinate-only DeepMD mixed datasets have a discoverable loading path. Add a deepmd/npy/mixed round-trip regression through MultiSystems.from_file. Existing mixed tests only exercised labeled inputs, while the later HDF5 unlabeled test covered the instance loader rather than the classmethod reported in deepmodeling#817. Coding-Agent: Codex Codex-Version: codex-cli 0.144.4 Model: gpt-5.6-sol Reasoning-Effort: xhigh
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Merging this PR will not alter performance
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #1033 +/- ##
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Coverage 86.87% 86.87%
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Fixes #817.
Document and forward
labeled=Falsethrough MultiSystems classmethod loading and add an NPY mixed no-label round-trip.Tests:
cd tests && python -m unittest test_deepmd_mixedWhy existing tests missed it: Existing mixed tests used labeled data; the unlabeled HDF5 test did not cover the reported NPY classmethod path.
Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh