aiida_lammps.calculations.raw

Plugin with minimal interface to run LAMMPS.

Module Contents

Classes

LammpsRawCalculation

Plugin with minimal interface to run LAMMPS.

API

class aiida_lammps.calculations.raw.LammpsRawCalculation(*args, **kwargs)

Bases: aiida.engine.CalcJob

Plugin with minimal interface to run LAMMPS.

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.

FILENAME_INPUT = 'input.in'

FILENAME_OUTPUT = 'lammps.out'

classmethod define(spec)

classmethod validate_inputs(value, ctx)

Validate the top-level inputs namespace.

prepare_for_submission(folder: aiida.common.folders.Folder) → aiida.common.datastructures.CalcInfo

Prepare the calculation for submission.

Parameters:

folder – A temporary folder on the local file system.

Returns:

A aiida.common.datastructures.CalcInfo instance.