aiida_vasp.inputset.base

Module for preparing standardised input for calculations

Module Contents

Classes

InputSet

Base class representing an inputs set.

Functions

get_library_path	Get the path where the YAML files are stored within this package
list_inputsets	List all available input sets in the package.
convert_lowercase	Convert all keys in a dictionary to lowercase

Data

logger
FELEMS

API

aiida_vasp.inputset.base.logger = 'getLogger(...)'

aiida_vasp.inputset.base.FELEMS = ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Ac', 'Th...

aiida_vasp.inputset.base.get_library_path() → pathlib.Path

Get the path where the YAML files are stored within this package

aiida_vasp.inputset.base.list_inputsets() → list[pathlib.Path]

List all available input sets in the package.

class aiida_vasp.inputset.base.InputSet(set_name, overrides=None, verbose=False)

Base class representing an inputs set.

Not useful on its own, should be subclass for convenient definition of inputs for high-throughput calculations.

Initialization

Initialise an InputSet

Args:

set_name: Name of the set to be loaded overrides: A dictionary of overriding inputs, the keys should be in lower case.

_load_paths = ()

get_input_dict(structure: aiida.orm.StructureData, raw_python: bool = True) → aiida.orm.Dict | dict[str, Any]

Get a input dictionary for VASP

_load_data() → None

Load stored data

apply_overrides(out_dict: dict[str, Any]) → None

Apply overrides stored in self.overrides to the dictionary passed

get_kpoints(structure: aiida.orm.StructureData, density: float | None = None) → aiida.orm.KpointsData

Return a kpoints object for a given density

Args:

density: kpoint density in 2pi Angstrom^-1 (CASTEP convention)

Returns:

An KpointsData object with the desired density

aiida_vasp.inputset.base.convert_lowercase(indict: dict[str, Any]) → dict[str, Any]

Convert all keys in a dictionary to lowercase