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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.
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 interactivejob.server.run_mode.interactive = True
, because for this special case we use LAMMPS directly rather than using thepylammpsmpi
interface. The easy way to address this challenge would be to always use thepylammpsmpi
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
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