Closed ehhartmann closed 1 year ago
Currently atom_idx is tuple(int,int) but for the changemanager it typically needs to be tuple(str,str) to compare to topology entries. Are there any cases when we need tuple(int,int)? Can we change it to string?
Isn't the atom index a unique index per atom, which is an integer?
now all str in https://github.com/hits-mbm-dev/kimmdy/pull/72
str
Recipe Api updated
Currently atom_idx is tuple(int,int) but for the changemanager it typically needs to be tuple(str,str) to compare to topology entries. Are there any cases when we need tuple(int,int)? Can we change it to string?