I am interested in using H5MD to store converted trajectories from LAMMPS text dumps, but eventually also writing an H5MD dump plugin to LAMMPS to avoid the conversion step. As I’ve read through the mailing list archive, it seems that the
particles->…->box->offset group has come and gone as part of the specification. Does the spec. require that only ‘edges’ be present in ‘box’, or can offset also be present?
I realize that if I’m only using my own tools, that I can do as I see fit, but I’d like to conform to the specification as much as possible, especially as I move towards direct HDF5 output from LAMMPS. Is the definition of extra groups,
like offset within box, the purpose of the modules?
Thanks, and I am excited that the specification has been published!
David Hart