When running MD with TurboGAP, additional information from the initial structure file is lost. This applies both to data from the info line in extxyz files as well as per-atom arrays.
I believe that, for easier workflows, keeping this information in the output trajectory written by TurboGAP would be beneficial. (Of course, such information could be added back to the trajectory by the user in post-processing. This is just for convenience.) One example for a use case would be tags, indicating groups of atoms from the original structure (that would not be obvious from looking at the final structure of a MD run).
When running MD with TurboGAP, additional information from the initial structure file is lost. This applies both to data from the info line in extxyz files as well as per-atom arrays. I believe that, for easier workflows, keeping this information in the output trajectory written by TurboGAP would be beneficial. (Of course, such information could be added back to the trajectory by the user in post-processing. This is just for convenience.) One example for a use case would be tags, indicating groups of atoms from the original structure (that would not be obvious from looking at the final structure of a MD run).