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libAtoms / abcd

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Couldn't print summary of derived property #37

Closed gabor1 closed 5 years ago

gabor1 commented 5 years ago

docker:PatrickRowe_Training$ abcd summary -q patrick -p natoms -a derived.natoms: Histogram for list of <class 'list'> types are not supported! docker:PatrickRowe_Training$

gabor1 commented 5 years ago

And couldn't print summary of "elements" property. I realise that histogramming a list is hard, but we should think about how to give information about the elements in the discovery phase. I don't even know if it's a list of strings, or list of atomic numbers!

derived.elements: Histogram for list of <class 'list'> types are not supported! docker:gabor$ abcd summary -q volker -q elements=C

gabor1 commented 5 years ago

Maybe we can give some examples? Instead of summary, should we have a mode where we just print a table of requested properties, obviously truncated to the first 10 unless -a is given?

fekad commented 5 years ago

This is a tricky one. It is not obvious who should we describe an array in general. Element is a list of strings but it is the same issue with forces, positions, charges etc

gabor1 commented 5 years ago

Fine - I'm happy to live without printing histograms of lists. Formula will take care of most needs in this specific case.