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Due by December 31, 2025
Closed Feb 23, 2026

Elevates cheq from isolated molecule calculations to environment-aware simulations. This release introduces the capability to apply custom external electric fields—both uniform vectors and discrete point charge distributions—to the QEq system. This "Electrostatic Embedding" enables QEq/MM workflows, allowing users to equilibrate ligands within protein pockets or crystal lattices without the computational cost or convergence risks of simulating the entire super-system. By supporting element-aware shielding for external charges, v0.5 ensures that environmental interactions remain physically rigorous even at close contact, maintaining the library's commitment to the original QEq formalism while expanding its practical domain.

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