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Implemented code for atom-typing to support the Alexandria force field. #2664

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Commits on Jan 16, 2024

  1. Implemented code to support the Alexandria force field.

    The Alexandria Chemistry Toolkit for building force fields
    will be released shortly. It relies on the OpenBabel software to
    support it for generating atom types. In this patch the
    forcefieldalexandria is introduced as a child class to forcefieldgaff
    in an effort to change as little code as possible.
    
    There are many changes to bondtyp.txt which admittably will be hard to
    check. These will affect any force field typing in OpenBabel.
    dspoel committed Jan 16, 2024
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