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Docker containers for:

Minio : object store

sdftosvg : Molecular renderer

Observability stack : (Grafana, Prometheus, exporters)

Postgres: molecular metadata (9 billion molecules)

Molecular relaxation workers

Quantum Monte Carlo simulators

Dask workers

Websocket message pump

Insilico virtual lab server + 3 clients

Vscode server

Deep Learning model server (inference)

Deep learning model training server

Most of these are applications I have written myself, and powering my hobby project https://atomictessellator.com

Specs: 4 machines 2TB RAM total 4 GPUs (Tesla A100s) 384 CPU cores total

These are in my lounge, yes, it is noisy, yes, it is hot in here, yes, I love it



What is a molecular relaxation worker? Is that a scientific or a computing term?


It’s a colloquial term for structure optimisation

https://wiki.fysik.dtu.dk/ase/ase/optimize.html




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