run through a queue system - Githubissues

zhubonan / EDDPotentials.jl

A Julia package that implements the Ephemeral data derived potentials (EDDP).

https://zhubonan.github.io/EDDP.jl/

MIT License

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run through a queue system #2

Open zhubonan opened 1 year ago

zhubonan commented 1 year ago

Need to add functionality for building in the cluster environment, with the use of disp.

Prepare calculation folder
Spawn crud.pl scripts
Monitor the progress
start training once the number of calculated structures are sufficient
crud.pl instance may be kept running for the next iteration to avoid re-queueing

Additional:

[ ] Offload RSS and model generation to cluster jobs, if the login node have constraints.
[ ] Allow running from local machine and use ssh to transfer files and job submission.

zhubonan commented 1 year ago

Initial implementation completed, needs further testing