Shyam Dwaraknath

Quick look at this PR and it appears is failing not on the build of SciPy now, but on activating the Conda Environment. It looks like initially you were trying...

Uggh, yeah. Those components can be fussy on different systems. SciPy has a pretty notorious build system that they recently switched over to meson: https://labs.quansight.org/blog/2021/07/moving-scipy-to-meson/ It might be something to...

Ideally, the python implementation would look like `networkx` since it already has a massive userbase. This would make transitioning from to `gunrock` a drop-in replacement.

Might be. I'll take a look tomorrow.

The match area problem should be fixed in #2198 with an appropriate test.

Probably best to just grab it off github. I don't think you're using the latest pymatgen as-is. The interfaces refactor longer returns just plain python dictionaries, but rather a dataclass...

This should be fixed. Let me know if it's not yet.

Hi @doda93 I believe you are seeing a warning. Pymatgen is undergoing some reorganization where modules and objects are moving around. The old objects are still importable but in the...

Question is, is the metal/non-metal distinction the responsibility of custodian or the workflow/researcher?

This is something I'm considering implementing. One thing we will lose is the class redirection available with FWSerializeable. Is that ok?