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twist_info files not copied to results #4301

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camelto2 opened this issue Nov 1, 2022 · 3 comments · Fixed by #4302
Closed

twist_info files not copied to results #4301

camelto2 opened this issue Nov 1, 2022 · 3 comments · Fixed by #4302
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@camelto2
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camelto2 commented Nov 1, 2022

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.

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@camelto2 camelto2 added the nexus label Nov 1, 2022
@jtkrogel
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jtkrogel commented Nov 1, 2022

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.

@camelto2
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camelto2 commented Nov 1, 2022

ok cool I'll have a look and make a PR

@prckent
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prckent commented Nov 4, 2022

Closed by #4302

@prckent prckent closed this as completed Nov 4, 2022
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3 participants