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XpongeCPP v0.2.8

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@xiaoxuan-yu xiaoxuan-yu released this 21 Aug 08:20
v0.2.8
f4eb427
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Learn about vigilant mode.

Compatibility target: Xponge 1.7.1.

This patch restores Python instance attributes on the pybind-backed Assign type, allowing RESP fitting to retain charge_fit_diagnostics and charge_fit_metadata. It fixes SPONGE input generation failures seen after RESP parameterization and adds regression coverage for the compatibility contract.

Validation includes the complete compatibility suite against official Xponge 1.7.1, a real PySCF RESP calculation, cross-platform CI, source distribution checks, and isolated wheel installation.

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