SCM-NV / PLAMS

Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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add MoleculeFormats example SO-- #149

Closed mhellstr closed 1 month ago

mhellstr commented 1 month ago

Thanks, I fixed the small issues. The warning is still there, but it is generated by ASE, so I guess it's up to the user to figure out if it's important. (Doesn't seem important to me)

In principle I think the cookbook should just be made into one or more notebook examples.