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It might be nice to write a function which simply takes in a file, tries all the methods (semi-intelligently), and then returns an object. Maybe you could choose between a method which always returns a File object and a method which always returns a Molecule object, reusing the same internals.
The text was updated successfully, but these errors were encountered:
Right now if you want to write a script that reads in a variety of file types (e.g. Gaussian, Orca, etc), you have to do so in a loop:
It might be nice to write a function which simply takes in a file, tries all the methods (semi-intelligently), and then returns an object. Maybe you could choose between a method which always returns a File object and a method which always returns a Molecule object, reusing the same internals.
The text was updated successfully, but these errors were encountered: