Migrate ML utilities from schuyann/koopmans #9
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Wrong way of passing IN/OUT variable to a subroutine.
… to one xml file, and rename it bin2xml.x
schuyann
approved these changes
Nov 16, 2022
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Migrate the ML utilities written by Yannick (specifically, the ability to extract real-space densities in XML format from
.datfiles) from schuyann/koopmansThis introduces the new binary
bin2xml.xI have also added a (dumb) test that runs this code and checks the maximum. This is less exhaustive than Yannick's original test, but it can run independently of
koopmans.