Matthew Kuner

> Thanks for initiating/sharing the benchmarking document. I’m in favor of most of this but want to query the ENCUT — is this not very large for a GGA? The...

@janosh the error I get is: > /global/home/users/matthewkuner/.conda/envs/atomate2/lib/python3.9/site-packages/pymatgen/core/tensors.py\", line 476, in get_ieee_rotation\n c = [vec / mag for (mag, vec) in sorted(zip(lengths[n_umask], vecs[n_umask]))][0]\nIndexError: list index out of range\n Details {"@module":...

@JaGeo I agree. We could do both, perhaps? I.e. look into these params on our own time so we are more prepared to discuss this during a meeting.

@janosh I don't have one currently, but will make one and share it here before the end of the day.

Hello @tschaume @janosh @munrojm @yang-ruoxi @JaGeo @arosen93 @utf @mkhorton @rkingsbury. Please see this Google Doc so we can more easily discuss this: https://docs.google.com/document/d/1Xunv1TiqHsa0s0KNuC-GA6vh71PGEukPyupe4W2IMb0/edit?usp=sharing If you don't have a UC Berkeley...

If not fixed on its own, this will eventually be fixed by #815

@JaGeo I wrote up part of the section for forcefields--could you add the relevant parts about phonons/elastic constants to it? We can figure out what kinds of workflow flowcharts we...

> @matthewkuner @JaGeo @janosh what do you think about putting the force field part in the "Calculators" section rather than "Workflows" section. Since the force fields can be used for...

I haven't tried using a custom CHGNet model before, nor am I familiar enough with CHGNet to debug this sort of issue. Maybe Janosh (already tagged) or @bowend-ucb would be...

I think this could easily be modified to enable people to run VASP jobs on preempt-able queues, as well. I'll work on that and get back if I get it...