ElementSorter

The goal is to sort a list of elements based on many methods.

from bobleesj.utils.sorters.element_sorter import ElementSorter

Method 1. By alphabetical order

# Fe=55, Si=78
element_sorter = ElementSorter()
element_sorter.sort(["Fe", "Si"])

('Si', 'Fe')

Method 2. By custom label

label_mapping = {
    2: {"A": ["Fe", "Co", "Ni"], "B": ["Si", "Ga", "Ge"]},
    3: {
        "R": ["Sc", "Y", "La"],
        "M": ["Fe", "Co", "Ni"],
        "X": ["Si", "Ga", "Ge"],
    },
    4: {
        "A": ["Sc", "Y", "La"],
        "B": ["Fe", "Co", "Ni"],
        "C": ["Si", "Ga", "Ge"],
        "D": ["Gd", "Tb", "Dy"],
    },
}

element_sorter = ElementSorter(label_mapping=label_mapping)
# You can optionally pass an Excel path instead of label mapping
# element_sorter = ElementSorter(excel_path="path/to/excel.xlsx")
# Use the template Excel file provided in https://github.com/bobleesj/bobleesj.utils/blob/main/tests/data/sort/test-custom-labels.xlsx

assert element_sorter.label_mapping == label_mapping

test_cases = [
    (["Fe", "Si"], ("Fe", "Si")),
    (["Si", "Fe"], ("Fe", "Si")),
    (["Ge", "Ni"], ("Ni", "Ge")),
    (["Ga", "Co"], ("Co", "Ga")),
]
for input_elements, expected in test_cases:
    assert element_sorter.sort(input_elements, method="custom") == expected

Method 3. By Mendeleev number

The list of Mendeleev numbers is sourced from bobleesj.utils.

# Fe=55, Si=78
element_sorter.sort(["Fe", "Si"], method="mendeleev")

('Si', 'Fe')

element_sorter.sort(["Fe", "Si"], method="mendeleev", descending=False)

('Fe', 'Si')