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.

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.

_DEFAULT_VARIABLES: ClassVar[dict[str, str]]

_POTENTIAL_FILENAME = 'potential.dat'

_default_symlink_usage = True

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) → str | None

Validate the top-level inputs namespace.

classmethod _validate_settings(value, ctx) → str | None

Validate the settings input.

classmethod _validate_parameters(value, ctx) → str | None

Validate the input parameters and compares them against a schema.

Takes the input parameters dictionaries that will be used to generate the LAMMPS input parameter and will be checked against a schema for validation.

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