alt Hacker News> There is also a layer of friction between doing the computations and then analysing the logs that comp chemistry programs spit out. If you want to visualise orbitals or look at the outputs of your simulations, it's really awkward to run Python whilst being in the cluster, and the cluster has no GUI display.
By the description it appears computational chemistry is stuck in batch processing era. They are yet to discover their equivalent to REPL tight feedback loop workflow.
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> it appears computational chemistry is stuck in batch processing era
I wouldn't call it "stuck," since it's one of the few fields where batch processing makes sense.
You generally run your jobs on a supercomputer that's being shared by a few hundred other people. You need a scheduling system to allocate resources (e.g., 5 jobs requesting 10 nodes for 8 hours, 1000 jobs requesting 0.5 node for 5 minutes, etc).
It's hard to tighten the workflow when the average calculation takes 2-3 hours of time.
You can fly by wire SLURM via Claude Code and bash fairly easily or run MATLAB batch over ssh tunnel etc
I’m a computational chemist who has been working on this kind of stuff for a while, and I will say it’s just a weird field. The overall issue is that it’s still very academic and very very fragmented. People have tried to make businesses out of this stuff but it has rarely worked, and there isn’t enough money/funding to sustain the level of work needed to really advance the field in that way. Especially now that government funding is drying up and business are reluctant to spend on fundamental research like this.