pyiron/pyiron_atomistics

Interactive LAMMPS has the wrong working directory

jan-janssen opened this issue · 0 comments

As discussed today with @pmrv in the pyiron Q&A session when pyiron is executed in interactive mode, then the working directory of pyiron is in the directory of the jupyter notebook and not the working directory of the calculation. This only happens in serial (job.server.cores = 1) and interactive job.server.run_mode.interactive = True, because for this special case we use LAMMPS directly rather than using the pylammpsmpi interface. The easy way to address this challenge would be to always use the pylammpsmpi interface, but I guess we want to maintain backwards compatibility to the LAMMPS library to simplify the debugging.

https://github.com/pyiron/pyiron_atomistics/blob/main/pyiron_atomistics/lammps/interactive.py#L239