Jimmy Shen

Hi @mturiansky, As I understand you want to implant a smaller SC in a large (non-diagonal) SC. there might be a way of doing this with a ghost unit cell....

https://github.com/materialsproject/pymatgen/blob/fedfdd0a69b75d9d7890942954a4ffa3604ac4ba/pymatgen/analysis/defects/utils.py#L1272 I think these are indeed the same. I think the right thing to do is to refactor the distance mask code into Volumetric data, since my old code used...

> On the code you linked @jmmshn I can see it is called in the function above. Here you define sites whereby the charge density is a minimum and integrate...

> I think using the sphere function of the lattice instead of distances would still be better though as you aren't spawning massive grids for what is often only a...

Sorry, I had a brain fart there. I forgot that the mask needs to be generated for each origin. So this all makes sense to me now. > I think...

The `pathfinder` in pymatgen diffusion is different from this `pathfinder` and the code that I added to pymatgen-diffusion uses both `pathfinders` but I cannot find anywhere in our codebase that...

Basic fix from PR #751 still need to check the results in detail and add tests.

Oh yeah, I should have probably included that. Here is it: 

OK, I actually look at `Measurements.tag_counters` and did not notice the missing `s`. Thanks for your help! I'll keep an eye out for the new release.

Looks like I ran into something similar, resolved on monty's side: https://github.com/materialsvirtuallab/monty/pull/602/