aiida_lammps.calculations.raw

Plugin with minimal interface to run LAMMPS.

Module Contents

Classes

LammpsRawCalculation

Plugin with minimal interface to run LAMMPS.

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

Bases: aiida.engine.CalcJob

Plugin with minimal interface to run LAMMPS.

FILENAME_INPUT = 'input.in'

FILENAME_OUTPUT = 'lammps.out'

classmethod define(spec)

Define the process specification, including its inputs, outputs and known exit codes.

Ports are added to the metadata input namespace (inherited from the base Process), and a code input Port, a remote_folder output Port and retrieved folder output Port are added.

Parameters:

spec – the calculation job process spec to define.

classmethod validate_inputs(value, ctx)

Validate the top-level inputs namespace.

classmethod _validate_settings(value, ctx) → str | None

Validate the settings input.

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.