aiida_vasp.workchains.v2.neb

VASP NEB workchain.

Contains the VaspNEBWorkChain class definition which uses the BaseRestartWorkChain.

Module Contents

Classes

VaspNEBWorkChain

A NEB workchain

Data

VTST_ADDITIONAL_TAGS

API

aiida_vasp.workchains.v2.neb.VTST_ADDITIONAL_TAGS = None

class aiida_vasp.workchains.v2.neb.VaspNEBWorkChain(*args, **kwargs)

Bases: aiida_vasp.workchains.v2.vasp.VaspWorkChain

A NEB workchain

Error handling enriched wrapper around VaspNEBCalculation.

Deliberately conserves most of the interface (required inputs) of the VaspNEBCalculation class, but makes it possible for a user to interact with a workchain and not a calculation.

In addition, implement restarts of calculation when the calculation is net full converged for error handling.

Initialization

Construct the instance.

_verbose = False

_process_class = 'CalculationFactory(...)'

_norm_disp_threshold = 4.0

_default_unsupported_parameters = None

init_inputs() → None | aiida.engine.ExitCode

setup_potcar() → None

check_neb_inputs() → None | aiida.engine.ExitCode

Perform some simple checks for the NEB inputs

This method is called once by self.setup

results() → aiida.engine.ExitCode | None

Attach the outputs specified in the output specification from the last completed process.

handle_ionic_conv(node: aiida.orm.WorkChainNode) → aiida.engine.processes.workchains.restart.ProcessHandlerReport | None

Handle the problem where the NEB optimization is not converged.

Note that VASP could reach NSW before the actual convergence. Hence this check is necessary even for finished runs.

handle_unfinished_calc_ionic(node: aiida.orm.WorkChainNode) → aiida.engine.processes.workchains.restart.ProcessHandlerReport | None

Handle the case where the calculations is not fully finished. This checks the existing of the run_stats field in the parsed per-image misc output

_attach_output_structure(node: aiida.orm.WorkChainNode) → aiida.engine.processes.workchains.restart.ProcessHandlerReport | None

Attached the output structure of a children node as the inputs for the next workchain launch.

check_calc_is_finished(node: aiida.orm.CalcJobNode) → aiida.engine.processes.workchains.restart.ProcessHandlerReport | None

Check if the calculation has reached the end of execution.

_get_run_status(node)

Return the run status of the calculation.