cli invert axis, add get site all orbitals dos plot

[naik-aakash]

Closes #142

Hi @JaGeo ,

DOS plotting options have been added

1. --invertaxis option can plot DOS now via cli in chemistry conventions
2. Using --orbital all in conjuction with site index for plotting dos, generates a plot with all available orbitals
3. Tests have been updated

[naik-aakash]

Ready for review

[JaGeo]

Thank you! I have the issue that it always plots the total dos as well. Is this on purpose?

[naik-aakash]

Thank you! I have the issue that it always plots the total dos as well. Is this on purpose?

I intentionally kept that. But I can remove this hard coding. I thought it would be nice to always see the total dos when using other options for comparisons

[JaGeo]

I don't think it's good. I barely could see the orbital-resolved DOS for some of the test cases.

[JaGeo]

Can we make it optional? Or switch it off?

[naik-aakash]

Can we make it optional? Or switch it off?

Sure, we can make it optional . Will make changes tomorrow and let you know when I finish it.

[naik-aakash]

Hi @JaGeo, now the dos plotter should not add total dos by default and only adds it when -- addtotaldos arg is supplied along with dos-plot. However, now the dos-plot always needs to be used with some of the available args like -- elementdos, -- elementspddos. etc. This will also be made clear in the documentation. 😃

[JaGeo]

I think it is --spddos but this sounds fine as well. It's merged.