choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Added `overwrite` flag; by default run-level snapshots and plots not regenerated #136

Closed dotsdl closed 3 years ago

dotsdl commented 3 years ago

Description

This PR addresses #124.

Added the --overwrite flag to fah-xchem generate-artifacts that defaults to False. By default this command will now only regenerate snapshots and figures for run directories that are missing a file generated by this approach.

The intent is that this should cut down on the run time of fah-xchem generate-artifacts, since run data shouldn't change and therefore most artifacts don't ever need to be remade.

This new behavior can be overridden with --overwrite=True, giving the existing behavior.

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