Add additional Yaehmop features

OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

https://two.avogadro.cc/

BSD 3-Clause "New" or "Revised" License

433 stars 164 forks source link

Add additional Yaehmop features #1306

Open ghutchis opened 1 year ago

ghutchis commented 1 year ago

The current Yaehmop features only support band structures.

https://github.com/psavery/avogadro/tree/yaehmop

Supports:

[ ] density of states
[ ] band structures
[ ] partial density of states
[ ] crystal orbital overlap (COOP)
[ ] setting custom parameters

Useful molecular features:

[ ] atomic partial charge model
[ ] molecular orbitals
[ ] (molecular orbital overlap)
[ ] fragment MOs (e.g., for layers)

It might be cool to have Walsh diagrams, but that's a long-term project

Surajjalpun2002 commented 10 months ago

@ghutchis Sir, may i work on this issue, and would you be able to provide me some guidance how i can go about doing so?