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Computational chemistry, Locally? My rant on SSH

Computational chemistry, Locally? My rant on SSH

crescit_eundo

Comments (34)

  • fxwin
    OP is not ready for corporate environments if "VPN + ssh + 2FA" already "feels like too much" lolI also wonder how they didn't come across X Forwarding at all? When i used a remote machine for my thesis that was one of the first things i set up, just so i could do small experiments on GPU and look at results more easily.Basically every issue they seem to have is solved by using VSCode + Remote development (Transferring files, Customizing hotkeys, looking at outputs)>And as for compute, I also realised that there are many small tasks that can actually be run on my machineYes, if you have a $3000 Computer, you can do many things that other people would need to use remote compute for. Depending on the "Cluster" they are talking about, the mac might even have better specs lol
  • NullifyNAN
    It seems like you’re so close but yet so far. It’s interesting that you concluded that Claude makes it easier to run tasks locally but did not conclude that claude makes it easier to use the cluster. Feels we’re in need of a part 2 where you use CC to automate all of the mundane cluster work.Also just a hot tip, if you’re able to keep any always-only PC on a university subnet (your PI should have some form of a server) you can use tailscale as a jump proxy and bypass the whole VPN dance.
  • JR1427
    > You know those really annoying shower controls in fancy hotels when you need to adjust two separate knobs for the pressure and temperature separately? That's clunky.I like being able to control those two variables separately.
  • n4r9
    Recently Claude Code said my authentication credentials had become invalid and I needed to log in again. I recorded the ridiculous number of steps this took:- Copy-paste link to browser- Wait several minutes while page load hangs- Click refresh a couple of times, page finally loads- Type in work email- Redirect to work portal, type in work email again- Asked for work password: open KeepassXC and type in Keepass database password- KeepassXC additionally demands that I enter my laptop PIN- Copy work password into work portal- Asked for Authenticator code: go look for phone- Find phone, load up authenticator app, type into work portal- Wait several minutes while page load hangs- Click refresh a couple of times, eventually get code to paste back into Claude session.
  • DarmokJalad1701
    How is OP able to access university computing resources after they have left the university?
  • eluusive
    I'm so glad I left my previous job. As an SRE, I had to use about 10 tools regularly, and they all had 2 minute timeouts with "SSO" + 2fa. I literally spent about 30 minutes out of every hour just logging in to shit.The security team wouldn't budge things up to 1 day even.When you have 2 or 3 factors on every tool -- even things like prometheus. It gets excessive.
  • lubitelpospat
    At some point I made a tool called Orbit (here https://github.com/vertices-solutions/orbit) that works as a local interface to a Slurm. It reached a stage when it does everything I need, but I don't know if it's a good fit to others. OP, if you want to run Slurm jobs with them feeling more local - come check it out!
  • Qem
    > 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.
  • dtj1123
    A modern terminal emulator like Ghostty or Kitty can render images, even over ssh. And a tui editor like Neovim or Helix works over ssh just fine. If you need something more interactive, open a Jupyter or Marimo notebook.Working on a cluster can be a pleasure if you use the right tools.
  • iyihz
    i think instead of trying to do more of the work locally, it might be worth considering trying to work more frictionlessly within the cluster environment instead? e.g. using claude to script visualizing the results and transferring them to your local environment for convenient inspection, or even designing a local GUI for running the jobs and inspecting the results?it doesn't handle the VPN/2FA friction I guess, but I'd think unless most work can be done locally it would be better to invest in making cluster work more convenient
  • smitty1e
    Living this dream with the CI/CD pipeline deploying to a cloud system.It's really, really hard to shrink the problem and troubleshoot with large, opaque, containerized chunks of functionality and services.Can I just connect to a DB in a terminal and run some SQL to figure out the problem?Why, no: no, you cannot.
  • ordersofmag
    In my previous life I did similar computational physics work with similar environments. I ran into a similar set of problems and found that with a little work one can cobble together tools to automate all the steps that are a hassle. And then the hassle goes away. And this was pre-Claude Code. And pre-Google. And actually pre-ssh. Good old telnet for me. Some shell script or a little AppleScript. Granted no 2FA in those day. But the same learned helplessness with people sitting in front of a device who's entire purpose is to automate things and when presented with a task that would be better automated they fail to use the tools at hand to solve the problem. Kids these days (and back in those days too for that matter).
  • krautburglar
    man 5 ssh_config /ControlMaster
  • gosub100
    My work has the vpn simplified to just typing a single code from an app, just an 8 digit number. It's not that bad, but I despise the additional latency the VPN adds.