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robinzyb / cp2kdata

cp2k postprocessing tools
https://robinzyb.github.io/cp2kdata/
GNU Lesser General Public License v3.0
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Can Cp2kOutput.get_geo_opt_info_plot output a chosen directory? #5

Closed appassionate closed 1 year ago

appassionate commented 2 years ago

In following example:

cp2koutput=Cp2kOutput(output_file)
cp2koutput.get_geo_opt_info_plot()

A named “geo_opt_info.png” will be output in current directory where might not be well customized.

robinzyb commented 1 year ago

please check out the commit. 1ec8f7f6d7f6947ceb0cbedf90d40160d8a73c02 cp2koutput.get_geo_opt_info_plot(dst="somewhere")