Engine

The LAMMPS engine for SimPhoNy (LammpsWrapper in module simlammps.lammps_wrapper) implements the SimPhoNy’s abstract interface definition for engines (ABCModelingEngine). This LAMMPS engine is available through the engine plug-in to the SimPhoNy library.

Engine

LammpsWrapper([engine_type, ...])

Wrapper to LAMMPS-md

Implementation

LAMMPS SimPhoNy Wrapper

This module provides a wrapper for LAMMPS-md

class simlammps.lammps_wrapper.EngineType

Bases: enum.IntEnum

DEM = <EngineType.DEM: 1>

MD = <EngineType.MD: 0>

class simlammps.lammps_wrapper.LammpsWrapper(engine_type=<EngineType.MD: 0>, use_internal_interface=False)

Bases: simphony.cuds.abc_modeling_engine.ABCModelingEngine

Wrapper to LAMMPS-md

add_dataset(container)

Add a CUDS container

Parameters:

container ({ABCParticles}) – The CUDS container to add to the engine.

Raises:

• TypeError: – If the container type is not supported (i.e. ABCLattice, ABCMesh).
• ValueError: – If there is already a dataset with the given name.

get_dataset(name)

Get the dataset

The returned particle container can be used to query and change the related data inside LAMMPS.

Parameters:name (str) – name of CUDS container to be retrieved. Returns:A proxy of the dataset named name that is stored internally in the Engine. Return type:container Raises:ValueError: – If there is no dataset with the given name

get_dataset_names()

Returns the names of all the datasets

iter_datasets(names=None)

Returns an iterator over a subset or all of the containers.

Parameters:names (sequence of str, optional) – names of specific containers to be iterated over. If names is not given, then all containers will be iterated over.

remove_dataset(name)

Remove a dataset

Parameters:name (str) – name of CUDS container to be deleted Raises:ValueError: – If there is no dataset with the given name

run()

Run lammps-engine based on configuration and data