GaMD scientific integrator subset
Upstream: https://github.com/MiaoLab20/gamd-openmm
Revision: fb738c9037a48800ddba726657db3a19e394ebad
Licence: MIT, reproduced in LICENSE.
Citation: Copeland et al., J. Phys. Chem. B 126 (2022), 5810-5820,
doi:10.1021/acs.jpcb.2c03765.

Retained source: stage_integrator.py and langevin/{base_integrator,
total_boost_integrators,dihedral_boost_integrators,dual_boost_integrators}.py.
Changes: package-relative imports; unit-aware friction setter; thermostat
coefficients calculated before the first integration step; energy evaluation
after context-state updates; difference-based safe denominators and nonnegative
variance; removal of total-boost feedback from calibration statistics;
per-step monotonicity tracking; truncation of the harmonic boost above threshold. Upper-bound classes
remain upstream implementation details and are not exposed by the public tool.
Independent equations and runtime orchestration belong to CADDForge, not upstream.
Scientific qualification results must be read separately from software test status.
