Suggestion not issue

[hklem]

Could you include CPU time/ Elapsed time in the json files created from qcorr module? Along a related idea- would you consider creating something like a --benchmark flag for the QPREP module that reads either a CSV or yaml varfile with various parameters people might want to benchmark in QM calculations? Example parameters could be functional, basis set, gas/solution phase, number of processors, memory, etc. Then in the QCORR module you can also have the --benchmark flag so it knows that differences in the calculation detail are not errors, and it could automatically scrape the resulting benchmarking data from the QM outputs into read-to-plot data files.

[jvalegre]

Hi Heidi - check out this webpage for a QPREP benchmark workflow:
QPREP benchmark

I've been working on making the corresponding analyzer of this workflow in QCORR for a while, and (if all goes as planned) there will be an option available in the next couple months.

Regarding the CPU times, we can include these parameters to the json files - I'll make some edits and will create a pull request to the cclib repo.