Have analysis tool generate simple JSON summary

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Have analysis tool generate simple JSON summary #414

Open jchodera opened 7 years ago

jchodera commented 7 years ago

@brycestx would like the analysis tool to generate a simple JSON summary output of the most important statistics for meta-analysis/optimization. For example:

serialized driver file location?
runtime statistics
basic simulation parameters (timestep, number of steps per equilibrium iteration, number of steps per NCMC, number of iterations)
free energy estimate and uncertainty estimate
correlation times / statistical inefficiency
date/timestamp

hannahbrucemacdonald commented 4 years ago

This is in the ouput.nc file we generate?