Andrew S. Rosen

icon indicating a website link https://cbe.princeton.edu/people/andrew-rosen

icon company Princeton University icon location Princeton, NJ icon location Assistant Professor of Chemical & Biological Engineering at Princeton University. Leading the @Quantum-Accelerators.

Results 391 comments of Andrew S. Rosen

BUG: Sphinx is caching docs data that increases your `.git` folder size

Tagging @janosh just because I feel like he appreciates these kinds of things.

BUG: Sphinx is caching docs data that increases your `.git` folder size

Sure! To generate a sorted list of files in the commit history (based on [this](https://stackoverflow.com/questions/10622179/how-to-find-identify-large-commits-in-git-history) stack exchange post): ``` git clone https://github.com/materialsproject/atomate2.git cd atomate2 git rev-list --objects --all | git...

VASP rule: if `LELF=True` then `NPAR=NCORE=1`

Tagging @matthewkuner, enjoyer of all things INCAR flags.

VASP rule: if `LELF=True` then `NPAR=NCORE=1`

I have absolutely zero clue 😅

[WIP] Add a VASP handler for too high NBANDS

Thanks for your input, @yang-ruoxi! All of your points are valid. That said, I'm still trying to figure out the best way to handle this in Custodian. Custodian can't handle...

[WIP] Add a VASP handler for too high NBANDS

@yang-ruoxi: Do you think raising NCORE in such a scenario might be an appropriate workaround? We could fetch the number of compute cores by parsing the OUTCAR file.

[WIP] Add a VASP handler for too high NBANDS

Thanks for the input, @yang-ruoxi! That all makes sense. I'll go ahead and try to reproduce the spurious behavior with too high NBANDS, and we can take it from there....

[WIP] Add a VASP handler for too high NBANDS

Since it's not immediately clear to me the best way to _correct_ such a calculation and since @yang-ruoxi has given me the blessing of "warning is fine before it is...

[WIP] Add a VASP handler for too high NBANDS

Thanks for the input, @esoteric-ephemera. That was the exact conclusion I came to. It probably _can_ be done, but I did not want to bother dealing with the messiness of...

[WIP] Add a VASP handler for too high NBANDS

@janosh: While we're on it, this one is ready to go. It is a very painless PR. It just raises a warning.