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Is your feature request related to a problem? Please describe.
When nexus generates multiple twists, it creates the *.twist_info.dat files which contain the kpoint weights. qmca knows how to read those for weighted twist averaging, but they aren't copied to the "results" directory and instead are only in the "runs" directory. This is fine when runs and results are the same, but I like to put my runs on scratch directories which could get purged and then have the results point to somewhere more permanent so that I always have the input xml, stat.h5, scalar.dat, etc
Describe the solution you'd like
copy *twist_info.dat files to results as well.
Describe alternatives you've considered
Additional context
The text was updated successfully, but these errors were encountered:
This can be done by updating the get_output_info function of BundledQmcpackInput class in qmcpack_input.py to include the twist_info.dat file in the list called outfiles.
Is your feature request related to a problem? Please describe.
When nexus generates multiple twists, it creates the *.twist_info.dat files which contain the kpoint weights. qmca knows how to read those for weighted twist averaging, but they aren't copied to the "results" directory and instead are only in the "runs" directory. This is fine when runs and results are the same, but I like to put my runs on scratch directories which could get purged and then have the results point to somewhere more permanent so that I always have the input xml, stat.h5, scalar.dat, etc
Describe the solution you'd like
copy *twist_info.dat files to results as well.
Describe alternatives you've considered
Additional context
The text was updated successfully, but these errors were encountered: