J. George
J. George
`KSPACING` is the important point. We currently don't see how the code is accounting for this.
This is partially closed by #4065
Yes, I agree with your statement but I don't have a clear way forward. It also gets very complicated in combination with custodian. We should definitely think about it.
Mh, not sure about custodian. I am always wondering about consistent calculations (e.g., for phonons, elastic constants). Algo/sigma changes can make this hard. Thus, we should maybe at least mention...
Could we show for one input set/generator how it works and add documentation on how to get computations compatible with MP Inputs? I feel this would already cover a big...
@utf Can we maybe also make it obvious how to get the info from the makers directly?
I personally think that it is even a problem if you know how to go through the code as one can easily overlook something. Having this in the documentation would...
@QuantumChemist of course, in an ideal world everyone should be perfectly trained. I am also sure that everyone involved in this thread is training their students as coworkers as much...
@hongyi-zhao thanks for pointing this out. I would like to add to this thread that we are all doing as much as we can. However, as far as I know,...
@gpetretto this function/method would be extremely valuable for atomate2. I would be very happy if you could provide the function at least within a PR. We might want to include...