autoplex.data.rss.utils

Utility functions for rss.

Functions

extract_pairstyle	Extract the pair style and coefficients from ACE potential files for running LAMMPS.
minimize_structures	Run RSS in parallel.
process_rss	Run RSS on a single thread using MLIPs.
split_structure_into_groups	Split a list of structures into several groups, with each group being its own list.

Classes

CustomPotential	A custom potential class that modifies the outputs of potentials.
GPa	Convert a string or number to a floating point number, if possible.
HookeanRepulsion	Constrain atoms softly to a minimum separation.
TYPE_CHECKING	bool(x) -> bool
atomic_numbers
chemical_symbols	Built-in mutable sequence.