aiida_vasp.calcs.immigrant

Module for importing existing VASP calculations by reading input files and running dummy calculations through aiida-core.

Module Contents

Classes

VaspCalcImporter

Importer for VASP calculations.

Functions

get_incar_input	Create a node that contains the INCAR content.
get_poscar_input	Create a node that contains the POSCAR content.
get_potcar_input	Read potentials from POTCAR or set it up from a structure.
get_kpoints_input	Create a node that contains the KPOINTS content.
get_chgcar_input	Include CHGCAR as input
get_wavecar_input	Include WAVECAR as input

Data

logger

API

aiida_vasp.calcs.immigrant.logger = 'getLogger(...)'

class aiida_vasp.calcs.immigrant.VaspCalcImporter

Importer for VASP calculations.

The importer is responsible for parsing an existing folder to recreate the inputs nodes, then the calculation can be submitted to the AiiDA engine with a remote_folder input node so parsing is triggered immediately without actually running the calculation.

classmethod get_builder_from_folder(code: aiida.orm.AbstractCode, remote_path: str | None = None, remote_folder: aiida.orm.RemoteData | None = None, options: None | dict[str, Any] = None, settings: None | dict[str, Any] = None, potential_family: None | str = None, potential_mapping: None | dict[str, str] = None, include_wavecar: bool = False, include_chgcar: bool = False, stdout_file_name: str = 'vasp_output', dummy_resources: dict[str, str] | None = None, **kwargs) → aiida.common.extendeddicts.AttributeDict

Create inputs to launch a dummy calculation from a code and a remote path on the associated computer.

If POTCAR does not exist, the provided potential_family and potential_mapping are used to link potential to inputs. In this case, at least potential_family has to be provided. Unless potential_mapping, this mapping is generated from structure, i.e.,

potential_mapping = {element: element for element in structure.get_kind_names()}

Parameters:

• code – a Code instance for the code originally used.

• remote_path – Directory where VASP inputs and outputs are stored on the remote machine.

• settings – dict. This is used as the input port of VaspCalculation.

• potential_family – str potential family to load the POTCAR from, if the POTCAR is missing.

• potential_mapping – dict mapping of elements to pseudopotentials, if the POTCAR is missing.

• include_wavecar – bool. Try to read WAVECAR.

• include_chgcar – bool. Try to read CHGCAR.

• stdout_file_name – str. Name of the stdout file to look for.

• dummy_resources – dict[str, str]. Dummy resources to use for the calculation.

classmethod run_import(code: aiida.orm.AbstractCode, remote_path: str | None = None, remote_folder: aiida.orm.RemoteData | None = None, options: None | dict[str, Any] = None, settings: None | dict[str, Any] = None, potential_family: None | str = None, potential_mapping: None | dict[str, str] = None, include_wavecar: bool = False, include_chgcar: bool = False, stdout_file_name: str = 'vasp_output', dummy_resources: dict[str, str] | None = None, **kwargs) → aiida_vasp.calcs.vasp.VaspCalculation

Run the import process for a VASP calculation.

This is blocking function - the import process is done within the current python session.

Parameters:

• code – a Code instance for the code originally used.

• remote_path – Directory where VASP inputs and outputs are stored on the remote machine.

• remote_folder – The remote folder containing the VASP calculation files.

• options – Additional options for the calculation.

• settings – dict. This is used as the input port of VaspCalculation.

• potential_family – str potential family to load the POTCAR from, if the POTCAR is missing.

• potential_mapping – dict mapping of elements to pseudopotentials, if the POTCAR is missing.

• include_wavecar – bool. Try to read WAVECAR.

• include_chgcar – bool. Try to read CHGCAR.

• stdout_file_name – str. Name of the stdout file to look for.

• dummy_resources – dict[str, str]. Dummy resources to use for the calculation.

Returns:

The VASP calculation instance.

classmethod run_import_daemon(code: aiida.orm.AbstractCode, remote_path: str | None = None, remote_folder: aiida.orm.RemoteData | None = None, options: None | dict[str, Any] = None, settings: None | dict[str, Any] = None, potential_family: None | str = None, potential_mapping: None | dict[str, str] = None, include_wavecar: bool = False, include_chgcar: bool = False, stdout_file_name: str = 'vasp_output', dummy_resources: dict[str, str] | None = None, **kwargs) → plumpy.Process

Submit the import process for a VASP calculation to the daemon.

This is a none-blocking function - the import process is carried out by the daemon.

Parameters:

• code – a Code instance for the code originally used.

• remote_path – Directory where VASP inputs and outputs are stored on the remote machine.

• remote_folder – The remote folder containing the VASP calculation files.

• options – Additional options for the calculation.

• settings – dict. This is used as the input port of VaspCalculation.

• potential_family – str potential family to load the POTCAR from, if the POTCAR is missing.

• potential_mapping – dict mapping of elements to pseudopotentials, if the POTCAR is missing.

• include_wavecar – bool. Try to read WAVECAR.

• include_chgcar – bool. Try to read CHGCAR.

• stdout_file_name – str. Name of the stdout file to look for.

• dummy_resources – dict[str, str]. Dummy resources to use for the calculation.

Returns:

The process instance.

aiida_vasp.calcs.immigrant.get_incar_input(dir_path: pathlib.Path) → aiida.orm.Dict

Create a node that contains the INCAR content.

aiida_vasp.calcs.immigrant.get_poscar_input(dir_path: pathlib.Path) → aiida.orm.StructureData

Create a node that contains the POSCAR content.

aiida_vasp.calcs.immigrant.get_potcar_input(dir_path: pathlib.Path, structure: aiida.orm.StructureData | None = None, potential_family: str | None = None, potential_mapping: dict | None = None) → dict[str, aiida_vasp.data.potcar.PotcarData]

Read potentials from POTCAR or set it up from a structure.

aiida_vasp.calcs.immigrant.get_kpoints_input(dir_path: pathlib.Path, structure: aiida.orm.StructureData | None = None) → aiida.orm.KpointsData

Create a node that contains the KPOINTS content.

aiida_vasp.calcs.immigrant.get_chgcar_input(dir_path: pathlib.Path) → aiida_vasp.data.chargedensity.ChargedensityData

Include CHGCAR as input

aiida_vasp.calcs.immigrant.get_wavecar_input(dir_path: pathlib.Path) → aiida_vasp.data.wavefun.WavefunData

Include WAVECAR as input