popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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List input/output file formats, compatible tools and possible workflows early in documentation #64

Open ej159 opened 1 week ago

ej159 commented 1 week ago

Is your feature request related to a problem? Please describe.

It would be really good to clearly show:

Describe the solution you'd like

Describe alternatives you've considered

These things are documented but one has to dig through the docs which makes it hard to conceptualise all the great things that the tools can do for me.

m-julian commented 1 week ago

Thanks, that would be a nice addition! I'll find some time to add a table with file formats along with some more exampes can run to get a feel of what the code can do.