"""Deprecated module to retrieve physical and chemical properties of elements."""
# Internal library imports
import aim2dat.elements as new_elements
[docs]
def get_atomic_radius(element, radius_type="covalent"):
"""
Return the covalent or van der Waals radius of the element. The following sources are
used for different radius types:
* ``'covalent'`` are from :doi:`10.1039/B801115J`.
* ``'vdw'`` are from :doi:`10.1039/C3DT50599E`.
* ``'chen_manz'`` are from :doi:`10.1039/C9RA07327B`.
* ``'vdw_charry_tkatchenko'`` are from :doi:`10.26434/chemrxiv-2024-m3rtp-v2`.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
radius_type : str (optional)
Radius type. Valid options are ``'covalent'``, ``'vdw'``, ``'chen_manz'``,
or ``'vdw_charry_tkatchenko'``.
Returns
-------
radius : float
Atomic radius of the element.
Raises
------
ValueError
If ``radius_type`` is not supported or has the wrong format.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_atomic_radius(element, radius_type=radius_type)
[docs]
def get_electronegativity(element, scale="pauling"):
"""
Return the electronegativity of the element.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
scale : str (optional)
Electronegativity scale. Supported values are ``'pauling'`` and ``'allen'``.
Returns
-------
float or None
Electronegativity of the element.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_electronegativity(element, scale=scale)
[docs]
def get_atomic_number(element):
"""
Return atomic number of the element from element symbol or name.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
Returns
-------
int
Atomic number of the element.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_atomic_number(element)
[docs]
def get_element_symbol(element):
"""
Return symbol of the element from element number or name.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
Returns
-------
str
Symbol of the element.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_element_symbol(element)
[docs]
def get_atomic_mass(element):
"""
Return atomic mass of the element from the atomic number, element symbol or name.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
Returns
-------
int
Atomic mass of the element.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_atomic_mass(element)
[docs]
def get_val_electrons(element):
"""
Return number of valence electrons of the element from the atomic number, element symbol
or name.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
Returns
-------
int
Number of valence electrons of the element.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_val_electrons(element)
[docs]
def get_element_groups(element):
"""
Return groups that contain the element from the atomic number, element symbol or name.
Parameters
----------
element : str or int
Atomic number, name or symbol of the element.
Returns
-------
groups : set
Set of groups.
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_element_groups(element)
[docs]
def get_group(group_label):
"""
Return all elements in the group.
Parameters
----------
group_label : str
Group label.
Returns
-------
elements : set
Set of element symbols..
"""
from warnings import warn
warn(
"This function will be removed, "
+ "please use the functions implemented in `aim2dat.elements` instead.",
DeprecationWarning,
2,
)
return new_elements.get_group(group_label)