[Bug] create_atoms can be both a function or a command

pyiron / pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook

https://pylammpsmpi.readthedocs.io

BSD 3-Clause "New" or "Revised" License

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Closed jan-janssen closed 1 year ago

jan-janssen commented 1 year ago

@srmnitc It seems currently the command is working but the function is not. In particular it is also not listed in https://github.com/pyiron/pylammpsmpi/blob/main/pylammpsmpi/utils/commands.py#L17

jan-janssen commented 1 year ago

Maybe we should separate the functions implemented by LAMMPS and the commands more cleanly - this is basically a follow up to https://github.com/pyiron/pylammpsmpi/issues/27