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XpongeCPP v0.2.9

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@xiaoxuan-yu xiaoxuan-yu released this 22 Aug 18:33
v0.2.9
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xiaoxuan-yu Xiaoxuan Yu
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Compatibility target: Xponge 1.7.1.

This release restores XPONGE-compatible ResidueLink objects and single-link query/removal APIs while preserving XpongeCPP's flattened native connection storage. It also fixes the legacy RDKit helper import, adds the OPLS TIP4P module, and keeps link lookup/removal in the C++ core.

HDF5 is now built as a private static dependency on Windows, Linux, and macOS, isolating the native core from h5py's HDF5 runtime. Windows scientific tests use single-threaded BLAS/OpenMP settings; Unix platforms keep their default parallel settings.

Validation on Windows: 711 passed, 29 skipped, 1 expected failure. The release wheel was rebuilt as XpongeCPP 0.2.9, verified to have no dynamic hdf5.dll dependency, and tested with PySCF 2.13.1 SCF, ESP, Hessian, and RESP paths.

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