aiida_lammps.calculations.base

A basic plugin for performing calculations in LAMMPS using aiida.

The plugin will take the input parameters validate them against a schema and then use them to generate the LAMMPS input file. The input file is generated depending on the parameters provided, the type of potential, the input structure and whether or not a restart file is provided.

Module Contents

Classes

LammpsBaseCalculation

A basic plugin for performing calculations in LAMMPS using aiida.

API

class aiida_lammps.calculations.base.LammpsBaseCalculation(*args, **kwargs)

Bases: aiida.engine.CalcJob

A basic plugin for performing calculations in LAMMPS using aiida.

The plugin will take the input parameters validate them against a schema and then use them to generate the LAMMPS input file. The input file is generated depending on the parameters provided, the type of potential, the input structure and whether or not a restart file is provided.

Initialization

Construct a CalcJob instance.

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

See documentation of aiida.engine.Process.

classmethod define(spec)

prepare_for_submission(folder)

Create the input files from the input nodes passed to this instance of the CalcJob.

handle_restartfiles(settings: dict, parameters: dict) → dict

Get the information needed to handle the restartfiles

Parameters:

• settings (dict) – Additional settings that control the LAMMPS calculation

• parameters (dict) – Parameters that control the input script generated for the LAMMPS calculation

Raises:

aiida.common.exceptions.InputValidationError – if the name of the given restart file is not in the remote folder

Returns:

dictionary with the information about how to handle the restartfile either for parsing, storage or input

Return type:

dict