relentless#
relentless is a Python package for executing molecular simulations in larger
computational workflows. The simulation protocol is specified as a reproducible,
human-readable recipe that is run natively in popular engines such as
LAMMPS and HOOMD.
relentless also has robust features for optimization with simulations,
including independent and dependent variables with automatic differentiation,
objective functions of simulations, and optimization methods. All features are
readily extensible through a clean hierarchy of abstract objects, enabling you
to quickly use your own simulation code or optimization objective.
Our initial goal was to enable optimization of the relative entropy
of structural coarse-graining and materials design: with less code.
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