Add new periodic module and tests #27
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This is great, thanks @marco-2023. I'll merge this PR. A mentioned here in reply to the issue with the multiplicities, the file |
msricher
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May 13, 2024
Add new periodic module and tests
msricher
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May 13, 2024
Add new periodic module and tests
marco-2023
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May 13, 2024
Add new periodic module and tests
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Added a new periodic module and tests. The new module contains an
Atomclass with attributes corresponding to properties in data from theelements_data.csvanddata_info.csv. This is done when the module is loaded. The docstring is also generated when the module is imported. This allows for adding new "kinds" of data in the future without needing to update the code.Notes:
@gabrielasd commented that this module is supposed to be used internally. Because of this and due to the diverse nature of the data (and its units) the module returns the values in its original units. The generated docstring and consequently
help(Atoms)shows for each attribute the units along with the source, doi, etc.For multiplicities of charged species, the multiplicity of the isoelectronic element is used. This can lead to errors sometimes (see multiplicities problem)