Source code for aiida_atomistic.data.structure.constants

"""Constants used throughout the structure module."""

import numpy as np
from aiida.common.constants import elements


[docs]
_MASS_THRESHOLD = 1.0e-3


[docs]
_MAGMOM_THRESHOLD = 1.0e-4

# Threshold to check if the sum is one or not

[docs]
_SUM_THRESHOLD = 1.0e-6



[docs]
_valid_symbols = tuple(i["symbol"] for i in elements.values())


[docs]
_atomic_masses = {el["symbol"]: el["mass"] for el in elements.values()}


[docs]
_atomic_numbers = {data["symbol"]: num for num, data in elements.items()}


# Default cell

[docs]
_DEFAULT_CELL = [[0.0, 0.0, 0.0]] * 3


[docs]
_DEFAULT_PBC = [True, True, True]



[docs]
_DEFAULT_VALUES = {
    "kind_name": "",
    "mass": 0,
    "charge": 0,
    "magmom": np.array([0, 0, 0]),
    "magnetization": 0,
    "hubbard": None,
    "weight": (1,)
}



[docs]
_CONVERSION_PLURAL_SINGULAR = {
    "positions": "position",
    "symbols": "symbol",
    "masses": "mass",
    "charges": "charge",
    "magmoms": "magmom",
    "magnetizations": "magnetization",
    "hubbards": "hubbard",
    "weights": "weight",
    "kind_names": "kind_name"
}



[docs]
_GLOBAL_PROPERTIES = [
    "pbc",
    "cell",
    "custom",
    "hubbard",
    "tot_magmom",
    "tot_charge",
]



[docs]
_COMPUTED_PROPERTIES = [
    "kinds",
    "cell_volume",
    "dimensionality",
    "formula",
    "is_alloy",
    "has_vacancies",
]