aiida_lammps.workflows.relax

Workflow for the relaxation of a structure using the minimization procedure in LAMMPS.

Module Contents

Classes

LammpsRelaxWorkChain

Workchain to relax a structure using the LAMMPS minimization procedure.

API

class aiida_lammps.workflows.relax.LammpsRelaxWorkChain(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 relax a structure using the LAMMPS minimization procedure.

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

classmethod validate_inputs(value, ctx) → Union[str, None]

Validate the global inputs of the calculation

setup()

Setting up the context for the calculation

should_run_relax()

Return whether a relaxation workchain should be run

run_relax()

Run the LammpsBaseWorkChain to run a relax LammpsBaseCalculation

inspect_relax()

Check the current state of the relaxation

results()

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