Refactor run_reaction - Githubissues

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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Closed ehhartmann closed 1 year ago

ehhartmann commented 2 years ago

Method doesn't look clean at the moment, might want to shift some functionality to other parts of KIMMDY

KRiedmiller commented 1 year ago

did improve :+1: