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