atomistics.calculators.lammps.filecalculator.GenericOutput

class atomistics.calculators.lammps.filecalculator.GenericOutput(output_dict: dict[str, Any])

Bases: object

Accessor for parsed LAMMPS file-calculator output.

Parameters:

output_dict (dict[str, Any]) – Parsed output dictionary returned by lammpsparser.parse_lammps_output_files.

__init__(output_dict: dict[str, Any])

Methods

__init__(output_dict)
get_energy_pot()	Return the potential energy from the last recorded frame in eV.
get_forces()	Return atomic forces from the last recorded frame in eV/Å.
get_stress()	Return the pressure tensor from the last recorded frame in GPa.
get_volume()	Return the cell volume from the last recorded frame in ų.

get_energy_pot() → float

Return the potential energy from the last recorded frame in eV.

get_forces() → list[list[float]]

Return atomic forces from the last recorded frame in eV/Å.

get_stress() → list[float]

Return the pressure tensor from the last recorded frame in GPa.

get_volume() → float

Return the cell volume from the last recorded frame in ų.