Andrew S. Rosen

It looks like a tolerance issue and should be not a problem. You can change the tolerance slightly (just enough for the tests to pass). I am not sure the...

> Hi @Andrew-S-Rosen > > I am struggling with the path of traj file for neb. The error is only present on GitHub but not when I run the tests...

Thanks, @kumaranu! I recognize that this has likely taken longer than you anticipated and involved more iterations than desired. That said, I feel that the end result here is much...

Hi @kumaranu! I hope you've been doing well! In order to get this PR merged, I'd like to ask if you can do a very small number of important tasks....

Alright friends, @kumaranu and @samblau. It is time for the merge! Is it perfect? No. Is it good enough? We'll find out! I did a _lot_ of refactoring here, but...

@tgmaxson, thanks for the comment! I can confirm that VASP is using the same s6, s8, a1, and a2 parameters as in `s-dftd3`, which are reproduced below: https://github.com/dftd3/simple-dftd3/blob/442fbec1b0cf249359358ed247d90731d4da4b37/assets/parameters.toml#L48 There are...

@awvwgk, thanks! That looks like the potential culprit. [VDW_RADIUS](https://www.vasp.at/wiki/VDW_RADIUS)=50.0 [VDW_CNRADIUS](https://www.vasp.at/wiki/VDW_CNRADIUS)=21.167 I believe both of these numbers are different (lower) than s-dftd3.

@honghuikim: thank you for this important bug report. This looks like a regression in behavior (ie it worked in a prior version but not now). I will ensure this is...

I must admit, I'm not sure! It could also (potentially) be a bug with a recent version of custodian. I'll have to track down the ultimate cause. Doing `pip install...

Looks like there is some digging for me to do when I'm back at my machine...!