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graeter-group / kimmdy

Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
https://graeter-group.github.io/kimmdy/
GNU General Public License v3.0
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Type of atom_idx in ConversionRecipe #66

Closed ehhartmann closed 1 year ago

ehhartmann commented 2 years 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?

jmbuhr commented 2 years ago

Isn't the atom index a unique index per atom, which is an integer?

jmbuhr commented 1 year ago

now all str in https://github.com/hits-mbm-dev/kimmdy/pull/72

KRiedmiller commented 1 year ago

Recipe Api updated