asimtools.asimmodules.lammps package

asimtools.asimmodules.lammps.lammps module

Runs a user defined lammps script or template. LAMMPS must be installed

Author: mkphuthi@github.com

asimtools.asimmodules.lammps.lammps.lammps(template: str, image: Dict | None = None, atom_style: str = 'atomic', variables: Dict | None = None, placeholders: Dict | None = None, lmp_cmd: str = 'lmp', masses: bool = True, velocities: bool = False, seed: int | None = None, restart_template: str | None = None, specorder: Sequence[str] | None = None) → Dict[source]

Runs a lammps script based on a specified template, variables can be specified as arguments to be defined in the final LAMMPS input file if placeholders are put in the template

Parameters:

  • template (str) – path to lammps input template file

  • image (Dict, optional) – Initial image for MD simulation. Image specification, see asimtools.utils.get_atoms(), defaults to None

  • atom_style (str, optional) – LAMMPS style in which to write image to Lammps data input e.g. full, atomic etc., defaults to ‘atomic’

  • variables (Dict, optional) – Dictionary of variables to be defined into the lammps input, defaults to None

  • placeholders (Dict, optional) – Dictionary of placeholders to be filled into the lammps input, defaults to None

  • lmp_cmd (str, optional) – Command with which to run LAMMPS, defaults to ‘lmp’

  • masses – Whether to specify atomic masses in LAMMPS data input, requires ASE>3.23.0, defaults to True

  • velocities (bool, optional) – Whether to specify atomic velocities in LAMMPS data input, requires ASE>3.23.0, defaults to False

  • seed (int, optional) – Random seed for anywhere necessary in the template. You will need to put the ‘SEED’ placeholder anywhere you want a random seed to be placed, if seed=None, a random one is generated, defaults to None

  • restart_template (str, optional) – Optional lammps input template to be used to generate a restart.lammps file, defaults to None

  • specorder (Sequence[str], optional) – Optional list of atomic species in the order they should appear in the LAMMPS data input file, defaults to None

Returns:

LAMMPS out file names

Return type:

Dict

Module contents