atomistics.calculators.lammps.filecalculator

atomistics.calculators.lammps.filecalculator#

Functions

calc_static_with_lammpsfile(structure, ...)

Run a static LAMMPS calculation using file-based I/O and return the requested output.

optimize_positions_and_volume_with_lammpsfile(...)

Relax atomic positions and cell with LAMMPS using file-based I/O.

optimize_positions_with_lammpsfile(...[, ...])

Relax atomic positions with LAMMPS using file-based I/O (cell fixed).

Classes

GenericOutput(output_dict)

Accessor for parsed LAMMPS file-calculator output.