Yet another elements package
Elementable is another elements package defined in Python. It is written to be usable with a number of different unit systems and classes. At its most minimal, it has no dependencies outside the main Python library. However, the real point of the package is to automagically work with a number of units, base classes, custom data, and be generally flexible.
Elementable can be installed via pip or conda:
pip install elementable
# or
conda install -c conda-forge elementable
Alternatively, you can download this repository and build from source:
git clone https://github.com/lilyminium/elementable.git
cd elementable
python setup.py install
You can use Elementable immediately by importing the standard Elements class. Please see the documentation for information about customization. Each element is defined uniquely to allow for is comparisons.
In [1]: import elementable as elm
In [2]: h = elm.Elements(atomic_number=1)
In [3]: h is elm.Elements(name="hydrogen")
Out[3]: True
In [4]: h is elm.Elements.H
Out[4]: True
In [5]: h.mass
Out[5]: 1.00782503223Supported attributes include:
- atomic_number
- symbol
- name
- mass (in atomic mass units)
- period
- group
- covalent_radius (in angstrom)
Each attribute can be used to obtain an Element or list of Elements. Floats are rounded to the nearest 4 decimals when using Elements().
In [5]: elm.Elements(mass=1.0078)
Out[5]: Element(name='hydrogen', symbol='H', atomic_number=1, mass=1.00782503223, period=1, group=1, covalent_radius=0.31)Using Elements() to retrieve an element can be quite slow, as a number of different cases are checked. If your search is more defined, you can access registries for each attribute directly at Elements.registry. Keys for all floats are rounded to 4 decimal places.
In [6]: elm.Elements.registry.mass[1.0078]
Out[6]: Element(name='hydrogen', symbol='H', atomic_number=1, mass=1.00782503223, period=1, group=1, covalent_radius=0.31)For attributes where multiple elements have the same value, a sorted tuple of elements is returned.
In [8]: elm.Elements(period=5)
Out[8]:
(Element(name='rubidium', symbol='Rb', atomic_number=37, mass=84.9117897379, period=5, group=1, covalent_radius=2.2),
Element(name='strontium', symbol='Sr', atomic_number=38, mass=87.9056125, period=5, group=2, covalent_radius=1.95),
Element(name='yttrium', symbol='Y', atomic_number=39, mass=88.9058403, period=5, group=3, covalent_radius=1.9),
Element(name='zirconium', symbol='Zr', atomic_number=40, mass=89.9046977, period=5, group=4, covalent_radius=1.75),
Element(name='niobium', symbol='Nb', atomic_number=41, mass=92.906373, period=5, group=5, covalent_radius=1.64),
Element(name='molybdenum', symbol='Mo', atomic_number=42, mass=97.90540482, period=5, group=6, covalent_radius=1.54),
Element(name='technetium', symbol='Tc', atomic_number=43, mass=97.9072124, period=5, group=7, covalent_radius=1.47),
Element(name='ruthenium', symbol='Ru', atomic_number=44, mass=101.9043441, period=5, group=8, covalent_radius=1.46),
Element(name='rhodium', symbol='Rh', atomic_number=45, mass=102.905498, period=5, group=9, covalent_radius=1.42),
Element(name='palladium', symbol='Pd', atomic_number=46, mass=105.9034804, period=5, group=10, covalent_radius=1.39),
Element(name='silver', symbol='Ag', atomic_number=47, mass=106.9050916, period=5, group=11, covalent_radius=1.45),
Element(name='cadmium', symbol='Cd', atomic_number=48, mass=113.90336509, period=5, group=12, covalent_radius=1.44),
Element(name='indium', symbol='In', atomic_number=49, mass=114.903878776, period=5, group=13, covalent_radius=1.42),
Element(name='tin', symbol='Sn', atomic_number=50, mass=119.90220163, period=5, group=14, covalent_radius=1.39),
Element(name='antimony', symbol='Sb', atomic_number=51, mass=120.903812, period=5, group=15, covalent_radius=1.39),
Element(name='tellurium', symbol='Te', atomic_number=52, mass=129.906222748, period=5, group=16, covalent_radius=1.38),
Element(name='iodine', symbol='I', atomic_number=53, mass=126.9044719, period=5, group=17, covalent_radius=1.39),
Element(name='xenon', symbol='Xe', atomic_number=54, mass=131.9041550856, period=5, group=18, covalent_radius=1.4))These can be narrowed down with multiple keyword arguments.
In [9]: elm.Elements(period=5, group=17)
Out[9]: (Element(name='iodine', symbol='I', atomic_number=53, mass=126.9044719, period=5, group=17, covalent_radius=1.39),)The default units in the standard elements library are:
- mass: atomic mass units
- length: angstrom
The data in the standard package are sourced, with much gratitude, from qcelemental version 0.23.0. Please see the documentation for qcelemental for full details. The covalent radii are obtained from Alvarez 2008.
Copyright (c) 2022, Lily Wang
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.
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