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Hi!
First of all, this is not an issue report, but an improvement suggestion.
I find mcu very useful for quick plots of PDOS obtained from VASP calculations. However, as I had to plot individual or grouped atomic PDOS, I needed to change the code a little bit. You can find the description of these changes below. If you think they would be an improvement for the package, please let me know.
- I've modified the
mcu/vasp/vasprun.pyfile so themcu.plot_dos()function can accept atom list as an argument inlmargument, without losing existing functionalities.
Example:
mcu.plot_dos(lm=['Pt:d','[1]:p','[2,3,4]:s,p'])
# should plot the DOS of
# - the sum of Platinum 'd' orbitals
# - the atom with index 1 'p' orbitals
# - the sum of atoms with indexes [2,3,4] 's' and 'p' orbitals
- I also added a new boolean argument in
mcu.plot_dos()function calledtotaldos, which allows to select if TDOS should be plotted (True) or not (False).
Thanks!
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