TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Automatic caching of results for calculations #277

Open YHordijk opened 3 months ago

YHordijk commented 3 months ago

Currently when we want to analyse a large number of calculations we have to reread the whole calculation each time. It would be more efficient and faster to store the results the first time we read a calculation. It would be wise to store the results of reading a calculation as a .dill or .json file in the directory. When the calculation is reread we simply return the contents of the cached file. We should then also store the version of tcutility in the filename. That way we can compare it to the version of tcutility that is being used to read the calculation so that we know if a file is outdated.