GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
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Add shortcut for calculating and plotting RDFs #318

Closed stefsmeets closed 4 months ago

stefsmeets commented 4 months ago

This PR makes it easier to calculate and plot RDFs.

rdf_data = transitions.radial_distribution(
    floating_specie='Li',
)

for rdfs in rdf_data.values():
    fig = rdfs.plot()
    fig.show()

Closes https://github.com/GEMDAT-repos/gemdat-notebooks/issues/12