Contributing Guide

As of the release of v1.0.0, work has paused on this project.

For students in the same or adjacent fields, perhaps the PlasMol skeleton can inspire you to pick it up for your lab's specific desired outcomes. As is the nature of DFT work, one can track many things as a NP + Molecule simulation propagates by contracting the corresponding operator with the current density matrix. Empty commented sections are left in certain files to make adding custom functions easier.

Particular work on monitoring SERS enhancements could put this code to great use, especially given that this was the original intention of the code.

Adding Features

For contributors who want their code added to the main branch, submitting a PR would be good. General guidelines for doing so can be found on GitHub's docs.

Most needed contributions

Of course, bolstering the list of supported nanoparticle shapes or the supported electric field shapes (for the classical side and quantum side) would be nice, but the main concern is a test suite right now for those contributions to be helpful.