aiida_vasp.utils.default_symbols

Utils for setting symbols on chemical elements.

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='latest', use_gw=False)

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, default_enmax, valency)

Bases: object

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

Initialization

__str__()

__repr__()

aiida_vasp.utils.default_symbols.get_all(version_nr='latest', use_gw=False)

Get recommendations for all symbols.

Parameters:

• version_nr – VASP version number

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

Returns:

recommendations dict