pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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OpenMP-Threads in output keyfiles #89

Open mquevill opened 3 years ago

mquevill commented 3 years ago

In the output keyfiles, there is still a line defining the OpenMP threads. This is more of a run parameter used during POLTYPE that should be removed for the final keyfile.

OPENMP-THREADS 8

In addition, it seems like the {filename}_copy.key_5 is more "cleaned up" than final.key. I would expect the "final" output file to be the more polished version. (For instance, the database matching comments should be available in intermediate files to check in debugging, but do not need to be in the final keyfile.) Maybe this is just a naming difference, but I would expect them to be switched.