Future deprecation warning #6
Description
Adding here so we fix it soon, looks like we are casting an incompatible datatype when using the CALVADOS forcefield. Specifically:
finches/finches/forcefields/calvados.py:235: FutureWarning: Setting an item of incompatible dtype is deprecated and will raise an error in a future version of pandas. Value '0.038286503882254706' has dtype incompatible with int64, please explicitly cast to a compatible dtype first.
r.loc['H','q'] = 1. / ( 1 + 10**(self.pH-6) )