When dealing with photoexcited molecules (our research focus), MD acquires another level of complexity, which is the possibility that the molecule may evolve on different PESs, corresponding to distinct solutions of the electronic Schrödinger equation. In such a case, we must employ nonadiabatic MD (NAMD) techniques to describe the system. Due to the distinct nature of electronic and nuclear propagation in MD simulations, separate programs are commonly used for MD propagation and PES evaluation, mainly when the latter depends on electronic structure (ES) calculations using quantum mechanical methods. Both programs require some form of Inter-Process Communication (IPC) to share information about past, current, and future timesteps during the dynamics. IPC, in this context, commonly involves the use of plain text files or dedicated binary formats such as H5MD. When electronic energies and forces are required, the MD program writes the molecular system's current state to an input file for the ES program to perform the corresponding calculations. It then computes the results for the current time step and saves them in another file. Subsequently, the MD program reads these results to advance to the next step of nuclear dynamics.