Alex Ganose

My concern is, after the initial relaxation, how many parameters will be different between the metal and non-metal sets? It seems to me that there won't be many (if any)...

After some testing, I've found this isn't an issue when using the latest pseudo potentials.

Hi @mkhorton, in atomate2 we made the decision to drop support for offline mode. It is not widely used and it breaks many of the workflows. However, `jobflow` (on which...

Thanks @mkhorton. This is actually something we had to deal with in emmet-cli recently: https://github.com/materialsproject/emmet/blob/e30cbf2d6856d51dd7149ee253c4eb1ea969ddc9/emmet-cli/emmet/cli/utils.py#L394 I agree it would be better to handle this in the drone directly. Do you...

Hi @Hemnepal Thanks for positing this issue. This is something we are aware of but currently a trigonal order parameter has not been implemented in the `local_env` module of pymatgen....

Wanted to do this today but I need to regenerate the mineral database and unfortunately my script is in a notebook on Jupyter dev which is down. But yep this...

My worry about splitting the description into multiple sections is that it even more confusing. Especially when the description is long, it will be difficult to keep track of which...

When Robocrystallographer determines the wrong dimensionality it will be due to the bonding identified by CrystalNN. In this case it seem like CrystalNN is finding bonds from the Li to...

This is again an issue with CrystalNN rather than Robocrystallographer. Is the definition of layered not that you can slice through a plane and not break any bonds?

This is another case where a `--group-similar-sites` would be beneficial.