aiida_vasp.calcs.base

Base calculation class.

Base and meta classes for VASP calculation classes.

Module Contents

Classes

VaspCalcBase

Base class of all calculations utilizing VASP.

API

class aiida_vasp.calcs.base.VaspCalcBase(*args, **kwargs)

Bases: aiida.engine.CalcJob

Base class of all calculations utilizing VASP.

• Defines internal parameters common to all vasp calculations.

• provides a basic, extendable implementation of _prepare_for_submission

• provides hooks, so subclasses can extend the behavior without having to reimplement common functionality

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.

_default_parser = 'vasp.vasp'

classmethod define(spec: aiida.engine.processes.calcjobs.calcjob.CalcJobProcessSpec) → None

classmethod max_retrieve_list() → list[str]

Return a list of all possible output objects from a VASP run.

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

Writes the four minimum outputs: INCAR, POSCAR, POTCAR, KPOINTS.

Delegates the construction and writing / copying to write_<object> methods. That way, subclasses can use any form of input nodes and just have to implement the write_xxx method accordingly. Subclasses can extend by calling the super method and if necessary modifying it’s output CalcInfo before returning it.

remote_copy_restart_folder() → list[tuple[str, str, str]]

Add all objects required for restart to the list of objects to be copied from the previous calculation.

verify_inputs() → bool

Hook to be extended by subclasses with checks for input nodes.

Is called once before submission.

check_restart_folder() → None

_is_restart() → bool

store(*args: Any, **kwargs: Any) → None

Adds a _prestore subclass hook for operations that should be done just before storing.

_prestore() → None

Subclass hook for updating attributes etc, just before storing.

write_additional(folder: aiida.common.folders.Folder, calcinfo: aiida.common.CalcInfo) → None

Subclass hook to write additional input objects.