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undefined module in tutorial #398

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jmbuhr opened this issue Mar 1, 2024 · 1 comment
Open

undefined module in tutorial #398

jmbuhr opened this issue Mar 1, 2024 · 1 comment

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@jmbuhr
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jmbuhr commented Mar 1, 2024

from functions_v4 import get_data_from_file, store_linelist_to_file

@ehhartmann I missed this in the review. Where is functions_v4 coming from? Those two functions sound like they could be utils in kimmdy instead.

@ehhartmann
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This file is almost deprecated. It would be used if you have an old edissoc file with renamed atomnames (CA4Y etc.) and want want to rename your gro and top file to match that.
With the edissoc parsing changes this would no longer be needed but there is still an issue with bonds between residues which I haven't fixed.

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