Hey Julia fam!
I was thinking that it would be cool to organize a BoF session at JuliaCon focused around folks who use Julia for chemistry- and/or materials-related things. I bounced the idea off of @tim.holy and he was enthusiastic, but before putting together a proposal, I wanted to gauge interest, in particular around what particular topics would be most useful to talk about. At the highest level, I can imagine dividing “chemistry-related Julia usage” into three broad categories:
- simulation (e.g DFTK, JuliaChem, Fermi, TightBinding, and a bunch of other cool stuff in the JuliaMolSim org, just to name a few)
- ML for chemical systems (this is what I’m personally working on right now; I’m developing ChemistryFeaturization and AtomicGraphNets, and also know about e.g. MolecularGraph)
- analyzing chemical data (could be data from simulation or experiments, I’m not as much in this world so I don’t know what packages are out there)
In principle, we could easily split this up into three separate discussions, but I think there are probably things of interest to folks doing all three, so my inclination is to focus this discussion on those and create “breakout” groups to discuss more specific topics later on.
This is where I want your input! What particular areas of discussion are most relevant? The main thing that has come to my mind is some attempt to uniformize representations of chemical structure in Julia, as well as reading/writing these representations to common file types. The long-term dream (in my mind) would be a pure-Julia implementation of something like ASE or pymatgen, or at least the parts that handle reading and writing structure files (.cif, .xyz, .traj, etc. etc. etc.) – in my personal experience, I’ve relied on PyCall to those packages to handle that stuff, but since they’re both pretty heavy packages with lots of dependencies, it can create some headaches (e.g. getting CI to run across platforms).
But I’m sure there are other topics of discussion that would be useful, so please jump in and voice your opinions! Hopefully we can iterate together and come up with a proposal for a session that will be really useful and impactful!
Tagging: @ckneale @mfh @davpoolechem @jarvist @Aroeira @mdav2 @jagot @jgreener64 (couldn’t figure out if GitHub’s mojaie (Seiji Matsuoka, developer of MolecularGraph) was on this site or not, if anyone knows, please tag him in, also please tag in any other folks who you think would be interested!)
Related previous discussion I found: Should there be a Chemistry Domain? - #4 by mfh
Finally, if you’re interested in helping to organize/lead this, please let me know that too! I think getting representation from folks who focus on different sorts of things will be really important!