aiida_vasp.utils.default_symbols

Utils for setting symbols on chemical elements.

Utilities for choosing appropriate element symbols for a chemical element.

Module Contents

Classes

PawInfo

Simple class to bundle and pass around info about a PAW.

Functions

get_recommendations	Get recommendations for a certain type of PAW.
get_all	Get recommendations for all symbols.

Data

VERSION

API

aiida_vasp.utils.default_symbols.VERSION = None

aiida_vasp.utils.default_symbols.get_recommendations(version_nr: str = 'latest', use_gw: bool = False) → dict[str, str]

Get recommendations for a certain type of PAW.

Parameters:

• version_nr – VASP version number

• use_gw – get recommendations for GW instead LDA pseudopotentials

Returns:

recommendations dict

class aiida_vasp.utils.default_symbols.PawInfo(symbol: str, default_enmax: int, valency: float)

Simple class to bundle and pass around info about a PAW.

Initialization

__str__() → str

__repr__() → str

aiida_vasp.utils.default_symbols.get_all(version_nr: str = 'latest', use_gw: bool = False) → dict[str, dict[str, aiida_vasp.utils.default_symbols.PawInfo]]

Get recommendations for all symbols.

Parameters:

• version_nr – VASP version number

• use_gw – Get recommendations for GW (default: LDA)

Returns:

recommendations dict