Andrew S. Rosen

I am also getting this error with the official `conda` build but on a different system. Strangely, it doesn't start the first electronic iteration, so I'm not sure if that's...

Thanks for checking. That's quite strange. I am running this on Ubuntu via Windows Subsystem for Linux but same `conda` build (Python 3.8) you mention. I will try exploring this...

Thanks! Here are the `conda` details just for context. I'll dig into this more shortly. (I tried putting it in a details block but couldn't figure out the formatting so...

Good catch! This is what I get for wanting to use all the world's codes... Indeed, it looks like using a minimalist conda env (which I thought I had done...

Were the result in Figure 1 of the paper not done with PBCs? Regardless, not a problem! Thanks for the update.

@sespic -- thanks for the clarification! Haven't had a chance to read it in-depth yet. Looking forward to it though.

The bond information in CIF files is defined by the [GEOM_BOND](https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Cgeom_bond.html) category. It's kind of annoying to set up due to the non-intuitive periodicity flags, but it can be done....

I have to do some benchmarking on the individual steps. If the AECCAR summing ends up being comparable, then it's easier to just leave that step in Pymatgen. Right now,...

@shyuep -- Thanks. I agree with everything you said. I still need to do some benchmarking to confirm the rate-limiting step is what I think it is, but I'm a...

@mkhorton -- looks like this one can be closed.