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Matgenix / turbomoleio

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
https://matgenix.github.io/turbomoleio/
GNU General Public License v3.0
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Energy Decomposition Analysis output parsing #35

Open WentongZhou opened 1 year ago

WentongZhou commented 1 year ago

Hi there,

It is nice to see a package doing parsing work for Turbomole output files. Could you consider adding a new function to parse the EDA data from the Turbomole output file?

Thanks, Wentong

davidwaroquiers commented 1 year ago

Hi @WentongZhou ,

Thank you for your message. This would for sure be an interesting feature to be added. We are working on new features of turbomoleio on a per-project basis and unfortunately we don't have a project that requires this feature as of now so we cannot dedicate resources to do the actual work and implementation. Nonetheless, if you are willing to contribute, you can try to implement this feature (as well as tests and documentation) and we will review it.

All the best, David