Radahn is an interactive molecular dynamic application allowing users to steer their MD simulations and getting live feedback. The framework is currently build around LAMMPS as a simulation backend and will be extended to Gromacs in the future.
Add proper support for rebo/airebo/airebo-m potentials. This includes changes to the frontend to accept these forcefields, to the server to be able to generate the correct Lammps input files, and to the simulation backend to do the unit conversions at runtime.
In the frontend, the user now has to specify in which unit style are used for the motor variables. The unit style doesn't have to match the expected style of the potential file.
In the simulation backend, during the first iteration, the Lammps engine search for the unit command to determine the unit style of the system and forward the information to the motor engine. In a second step when receiving this information, the motor engine query all the motors to switch their units to the runtime unit sets. This allows the system to adapt to any potential unit set dynamically for a fixed user input.
Add proper support for rebo/airebo/airebo-m potentials. This includes changes to the frontend to accept these forcefields, to the server to be able to generate the correct Lammps input files, and to the simulation backend to do the unit conversions at runtime.
In the frontend, the user now has to specify in which unit style are used for the motor variables. The unit style doesn't have to match the expected style of the potential file.
In the simulation backend, during the first iteration, the Lammps engine search for the unit command to determine the unit style of the system and forward the information to the motor engine. In a second step when receiving this information, the motor engine query all the motors to switch their units to the runtime unit sets. This allows the system to adapt to any potential unit set dynamically for a fixed user input.