Comments (3)
That's a very interesting idea, but I think it's also a pretty significant project. We would also need logging in order to have the ability to reproduce the interactive job. If you could provide a minimal working example of having geomeTRIC listen on a socket while running and accept user input in real-time, we could get this started (though I can't guarantee how fast I could contribute things). It would also need to be secure, so geomeTRIC should generate a password that the user needs to provide in order to attach.
from geometric.
It would also need to be secure, so geomeTRIC should generate a password that the user needs to provide in order to attach.
This sounds weird to me. There are a lot of ways to restrict access via infrastructure outside of geomeTRIC's code. It would be quite risky to have control port exposed from geomeTRIC directly to the public Internet.
I imagined it like that. If we listen to Unix port, it's by definition limited to the local OS, and access can be controlled via access rights on the socket file. If it's TCP port it could be handy for a local network, but it should listen on LAN IP address, not a public one, so that connections from outside are not possible. Firewall should prevent accidental exposure of port outside of LAN (on Linux by default all ports are blocked). If you need to attach from outside of LAN, you can SSH into computer inside LAN and access TCP port from there, or use some kind of TCP proxy with access control.
Compare to gdbserver
program. It does quite a similar thing (remotely controlled debugger), but it has no access control at all — because it's not needed.
from geometric.
Also, authorization with passwords immediately requires use of SSL to avoid sending passwords in clear text which can be easily intercepted with a sniffer like Wireshark. And use of SSL in geomeTRIC creates a whole new layer of complications.
from geometric.
Related Issues (20)
- xTB support request HOT 7
- Rebuild coordinate system may fail for `PrimitiveInternalCoordinates` HOT 3
- versioneer does not work with Python 3.12
- How to input Hessian HOT 4
- Breaking certain bonds and getting invidual atoms as fragments with 3 degress of freedom HOT 2
- Using ORCA via ASE with customized input file HOT 4
- Automatically assigned tmin may become too small HOT 52
- Hessian update after rejected step HOT 4
- Ideas for finite_difference_grad.py HOT 4
- permit Hessian computation through Engine? HOT 5
- [Minor BUG]: pip installation HOT 1
- ORCA converges in 8 steps, geomeTRIC gets stuck HOT 41
- Issue installing with Python 3.12 HOT 3
- Separate handling of empirical geometry-dependent corrections HOT 1
- Optimization of molecular crystals (and other periodic systems) HOT 1
- optimizeGeometry doesn't converge, although optimization seems okay HOT 2
- [PYSCF] Geometry Optimisation - No message of failing to converge within the maxsteps HOT 1
- Sign Error with `frequency_analysis` function HOT 1
- Error with latest code HOT 1
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from geometric.