aiida_lammps.workflows.molecular_dynamics

Workflow for a molecular dynamics simulation in LAMMPS.

Module Contents

Classes

LammpsMDWorkChain

Workchain to perform a LAMMPS MD simulation.

API

class aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain(inputs: dict | None = None, logger: logging.Logger | None = None, runner: aiida.engine.runners.Runner | None = None, enable_persistence: bool = True)

Bases: aiida.engine.WorkChain

Workchain to perform a LAMMPS MD simulation.

Initialization

Construct a WorkChain instance.

Construct the instance only if it is a sub class of WorkChain, otherwise raise InvalidOperation.

Parameters:

• inputs – work chain inputs

• logger – aiida logger

• runner – work chain runner

• enable_persistence – whether to persist this work chain

classmethod define(spec)

Define the process specification

setup()

Setting up the context for the calculation

run_md()

Run the LammpsBaseWorkChain to run a md LammpsBaseCalculation

results()

Attach the output parameters of the last workchain to the outputs.