Tag p 8000 arsed data with units #1264
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As part of attributes as classes, the base class should also provide methods for converting units to common systems of units of measurements, plus the different energies (hartree, kcal/mol, eV, wavenumber, ...). |
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Confusion about what units you're getting back abounds (#707, #810, #998) and sometimes we do the wrong thing (#1068). http://cclib.github.io/data.html is not enough. Neither is #89, since not all units will go to atomic units (most people want atomic positions in angstrom).
The current library for doing this in Python is pint (mentioned in #776).
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