Orion Cohen

Really interesting discussion. @pelahi I definitely see where you are coming from and I largely agree with you, especially that are just too many lessons. Many topics that are covered...

Hi @fredrikw, thank you for taking a look at this. I misattributed the error in my initial code, apologies for the incorrect code sample. `mol` has no residues until I...

Thanks all. I've solved my problem by using "mol" as an intermediate file format instead of "pdb", so this is no longer an issue for me personally. I'll leave it...

Thanks for bringing this up @rkingsbury. If I am reading this correctly, the method is throwing an error when you call `data = loadfn('some_path.json')`, right? What would adding `DataFrame` support...

Above, @peastman mentions: > a long term request has been to make more Python objects serializable, such as ForceFields Indeed, I am interested in serializing a ForceField. Has that feature...

I'd like to offer another perspective to the one above. I've never used VASP and I have never used the Pymatgen `Structure`. I have been using the new pymatgen IO...

I'm not sure I'd agree that checking if something works as intended is esoteric, but I do see your point RE efficiency. In this case, perhaps prioritizing developer time over...

I'd need to add a few dependencies for this PR and would appreciate some guidance from @tschaume or @munrojm Two dependencies are only available on conda: `openff-toolkit` and `openff-interchange`. I...

Thanks @tschaume. It looks like the CI failed with the added dependencies, with the same error I had here. I suspect there is some hidden dependency clash between `MDAnalysis` and...

Thank you @tschaume! I'm afraid I wasn't clear about the dependencies. It looks like `MDAnalysis` and `solvation-analysis` are only in the emmet-core requirements and emmet-core CI, but they are also...