optimize geometries default num_cpus should be 1

ssec-jhu / bluephos

automated computational tool streamlining the development and analysis of blue phosphorescent materials

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

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optimize geometries default num_cpus should be 1 #71

Open amitschang opened 3 months ago

amitschang commented 3 months ago

There is some evidence from experimentation on a test dataset that the optimize_geometries step performs best with a single core. Both the cumulative walltime (observed * n cpu) and even observed walltime are higher with more cores:

This phenomena should probably also be highlighted in the docstring