Added interoperability with DOS/PDOS data from OptaDOS

NPBentley / CASTEP_bands

A Python module for performing band structure manipulation and generating publication quality plots.

MIT License

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Added interoperability with DOS/PDOS data from OptaDOS #12

Closed Inker2401 closed 1 month ago

Inker2401 commented 3 months ago

Plots of density of states (DOS) and partial/projected density of states (PDOS)
Ability to plot DOS/PDOS data with a CASTEP band structure side by side (aligned accordingly)
Ability to either utilise CASTEP/OptaDOS Fermi energy for above plot if desired.
Examples for plotting the PDOS

Also added missing docstring for get_bravais_lattice_usr and removed unused variables from get_bravais_lattice_spg

NPBentley commented 1 month ago

In addition to the changes for the documentation of the "optados_outfile" keyword, one thing to think about is that when one plots a spin-polarised (p)dos, usually the spin up and spin down channels are plotted as positive and negative respectively. This both reduces clutter and allows for an easy comparison of spin channels, so would be worth implementing.