aiida_lammps.workflows.md

Workflow for a molecular dynamics simulation in LAMMPS.

Module Contents

Classes

LammpsMDWorkChain

Workchain to perform a LAMMPS MD simulation.

class aiida_lammps.workflows.md.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.

classmethod define(spec)

Define the process specification

classmethod _validate_md_algorithms(value, ctx) → str | None

Validate that the given algorithm for the MD run is supported

classmethod _validate_inputs(value, ctx) → str | None

Validate that the given inputs are proper for a MD run

setup()

Setting up the context for the calculation

_generate_md_block() → aiida.common.AttributeDict

Generate the md block for the parameters

run_md()

Run the LammpsBaseWorkChain to run a md LammpsBaseCalculation

results()

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