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.
Implement the generation of CSV at the end of the simulation. A CSV file is produced for the global values (thermo) and one per motor. Currently the csv files are saved in root job folder, might want to put them in a subfolder to avoid spamming even more the job folder.
Fix a crash caused by unit conversion on the move and force motors which was due to some variables not being instantiated.
Implement the generation of CSV at the end of the simulation. A CSV file is produced for the global values (thermo) and one per motor. Currently the csv files are saved in root job folder, might want to put them in a subfolder to avoid spamming even more the job folder.
Fix a crash caused by unit conversion on the move and force motors which was due to some variables not being instantiated.