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.

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.

classmethod define(spec)

Define the process specification

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.

classmethod _validate_relaxation_algorithms(value, ctx) → str | None

Validate the algorithm used for the relaxation of the structure

classmethod _validate_pressure_dictionary(value, ctx) → str | None

Validate that the pressure dictionary does not have entries that are not permitted

classmethod validate_inputs(value, ctx) → str | None

Validate the global inputs of the calculation

setup()

Setting up the context for the calculation

_generate_minimize_block() → aiida.common.AttributeDict

Generate the minimization block for the parameters

_generate_fix_box_relax() → list

Generate the parameters needed for the fix box/relax depending on the inputs given.

Returns:

list with the information about fix the box/relax

Return type:

list

_update_fix_parameters(key: str, value: list)

Update the fix dictionary to take into account the cases in which it might not exits

Parameters:

• key (str) – type of fix to be added

• value (list) – list containing the fix parameters

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.