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Add analysis module for PyFrag calculations #333

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YHordijk opened this issue Dec 9, 2024 · 0 comments · May be fixed by #327
Open

Add analysis module for PyFrag calculations #333

YHordijk opened this issue Dec 9, 2024 · 0 comments · May be fixed by #327
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tcutility.analysis Features for the analysis module

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YHordijk commented Dec 9, 2024

It would be nice to have a module for analysing PyFrag calculations through python.
I'm not so sure where to exactly place this. Either in tcutility.analysis or tcutility.results.
@YHordijk YHordijk added the tcutility.analysis Features for the analysis module label Dec 9, 2024
@YHordijk YHordijk self-assigned this Dec 9, 2024
YHordijk added a commit that referenced this issue Dec 9, 2024
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[#333] Added the PyFrag analysis module
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@YHordijk YHordijk linked a pull request Dec 9, 2024 that will close this issue
Fixes for electrostatic decomposition analyses #327
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Fixes for electrostatic decomposition analyses TheoChem-VU/TCutility
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