[Feature Request]: More Example Code, Specifically for Materials Project Example

[Masonavic]

Problem

The Materials Project shows a specific example of using PyRho to re-grid charge density data for Silicon. It references PyRho as support for this example, but I can't find any code or documentation for this specific use case.

Proposed Solution

Provide some example code to replicate the 3D figures shown on the Materials Project page.

Alternatives

No response

[jmmshn]

Hi @Masonavic
The code for processing objects you get from the materials project is here:

ChargeDensity

The way to query is here:
https://docs.materialsproject.org/downloading-data/using-the-api/examples#charge-density-for-silicon-mp-149

However, keep in mind that CHGCARs sometimes have pixel issues near to the atomic cores which can break the Fourier interpolation. AECCARs do not have this problem.

[Masonavic]

Right, I just think it would be helpful and instructive to provide an actual example of how it's used....

As in, the transformation that's being done on the Materials Project page that I linked above. They take the charge density in a primitive cell representation for Silicon (mp-149), and convert it into an extended (conventional) cell.

I feel like code for this would be really helpful for the project; perhaps you have this lying around?