aiida_vasp.calcs.vasp

This module contains the class that prepares a specific VASP calculation.

Module Contents

Classes

VaspCalculation

General-purpose VASP calculation.

Functions

ordered_unique_list	List unique elements in input list, in order of first occurrence.
ordered_unique_symbols	Return a list of ordered unique symbols in the structure

API

class aiida_vasp.calcs.vasp.VaspCalculation(*args, **kwargs)

Bases: aiida_vasp.calcs.base.VaspCalcBase

General-purpose VASP calculation.

By default retrieves only the ‘OUTCAR’, ‘vasprun.xml’, ‘CONTCAR’ and Wannier90 input / output objects. These objects are deleted after parsing. Additional retrieve objects can be specified via the settings['ADDITIONAL_RETRIEVE_TEMPORARY_LIST'] input. In addition, if you want to keep any objects after parsing, put them in settings['ADDITIONAL_RETRIEVE_LIST'] which is empty by default.

Floating point precision for writing POSCAR objects can be adjusted using settings['poscar_precision'], default: 10

The following assumes you are familiar with the AiiDA data structures and how to set up and run an AiiDA calculation in general.

Example usage:

from aiida.orm import CalculationFactory, DataFactory
from aiida.work import submit

proc = CalculationFactory('vasp.vasp').process()
inputs = proc.get_inputs_template()
inputs.parameter = <Dict with INCAR params>
inputs.structure = <StructureData>
inputs.kpoints = <KpointsData>
inputs.settings = <Dict with parser settings etc.>
inputs.potential = DataFactory('vasp.potcar').get_potcars_from_structure(structure, ...)
inputs.code = <Code representing vasp on your cluster>

submit(proc, **inputs)

Which is very similar to the workchain example.

Since we do not want the content parsers to know about the AiiDA infrastructure, i.e. processes etc. we have no access to the exit codes defined on the CalcJob. We thus have to deal with failures in parsing directly in the write calls here.

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.

_VASP_OUTPUT = 'vasp_output'

_ALWAYS_RETRIEVE_LIST = None

_query_type_string = 'vasp.vasp'

_plugin_type_string = 'vasp.vasp'

classmethod define(spec: Any) → None

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

Add all objects to the list of objects to be retrieved.

Notice that we here utilize both the retrieve batch of objects, which are always stored after retrieval and the temporary retrieve list which is automatically cleared after parsing.

verify_inputs() → None

property _parameters: dict[str, Any]

Make sure all parameters are lowercase.

_need_kp() → bool

Return wether an input kpoints node is needed or not.

Return output:

True if input kpoints node is needed False otherwise needs ‘parameters’ input to be set.

_need_chgcar() → bool

Test wether an charge_densities input is needed or not.

Return output:

True if CHGCAR must be present False otherwise.

_need_wavecar() → bool

Test wether a wavefunctions input is needed or not.

Return output:

True if WAVECAR must be present used False otherwise.

_structure() → aiida.orm.StructureData

Get the input structure as AiiDa StructureData.

This is required in order to support CifData as input as well.

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

Write CHGAR and WAVECAR if needed.

write_incar(dst: str, validate_tags: bool = True) → None

Write the INCAR.

Passes the parameters node (Dict) from to the INCAR parser for preparation and writes to dst.

Parameters:

dst – absolute path of the object to write to

write_poscar(dst: str) → None

Write the POSCAR.

Passes the structures node (StructureData) to the POSCAR parser for preparation and writes to dst.

Parameters:

dst – absolute path of the object to write to

write_potcar(dst: str) → None

Concatenates multiple POTCARs into one in the same order as the elements appear in POSCAR.

Parameters:

dst – absolute path of the object to write to

write_kpoints(dst: str) → None

Write the KPOINTS.

Passes the kpoints node (KpointsData) to the KPOINTS parser for preparation and writes to dst.

Parameters:

dst – absolute path of the object to write to

write_chgcar(dst: str, calcinfo: aiida.common.CalcInfo) → None

write_wavecar(dst: str, calcinfo: aiida.common.CalcInfo) → None

aiida_vasp.calcs.vasp.ordered_unique_list(in_list: list) → list

List unique elements in input list, in order of first occurrence.

aiida_vasp.calcs.vasp.ordered_unique_symbols(structure: aiida.orm.StructureData) → list[str]

Return a list of ordered unique symbols in the structure