Running calculations: backends and recipes
People liked clicking Submit in an input generator and having a job run. The standalone MoleQueue app is frozen unless a new maintainer wants to take it on, so the proposal is a new backend plugin type that keeps one-click Submit and works across a laptop, a teaching workstation and a cluster.
| Backend | What it reaches |
|---|---|
local (built in) |
Your own computer, with a small queue so a teaching lab’s jobs don’t all start at once |
webmo |
A WebMO server, via its REST API |
slurm-ssh |
An HPC cluster over SSH, including cloud clusters running Slurm |
cloud-batch |
Managed batch services such as AWS Batch or Google Cloud Batch |
| Later | Globus Compute, HTCondor for the Open Science Grid, AiiDA |
molequeue bridge |
Existing MoleQueue installs keep working |
The protocol extends MoleQueue’s JSON-RPC, so existing input generators keep working. Profiles hold the setup for a cluster and can be shared: a computing center, a research group or an instructor saves a profile with its secrets stripped, and others load it. A shared GitHub repo would collect public profiles. A detailed protocol draft is available for review.
Recipes come next. These are multi-step workflows such as generate conformers → screen with xTB → optimize with DFT → compute NMR shieldings → Boltzmann-weighted spectrum, with explicit solvent as an optional step. Each step runs on whichever backend you choose, and the energy window at each stage can be set from the cheaper method’s known error instead of a fixed cutoff.