Calculate distances between structures

stfc / janus

collection of scripts to train and generate data for machine learnt interatomic potentials

BSD 3-Clause "New" or "Revised" License

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Calculate distances between structures #25

Open ElliottKasoar opened 1 year ago

ElliottKasoar commented 1 year ago

Combines submitting jobs for each structure in one Dataset with MPI to parallelise the calculation of the distances to the structures in the second Dataset.

To do:

[x] Add mpi4py to installations
[x] Plotting distances in notebook?
[x] Submit jobs for all - via notebook (e.g. len(Dataset) passed via num_structures) or calculate in script somehow (e.g. if pass 0)?

ElliottKasoar commented 1 year ago

(Rebased due to merge conflict)