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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
30 stars 4 forks source link

Allow custom cmdargs #81

Closed Leimeroth closed 2 years ago

Leimeroth commented 2 years ago

Allow to add custom args to lammps initialization. Allows to use accelarator packages (f.e. -sf intel), gpus, etc.

Leimeroth commented 2 years ago

On my pc the citatons.txt file is created and the test passes. Not sure why it failes here

jan-janssen commented 2 years ago

I fixed the issues in https://github.com/pyiron/pylammpsmpi/pull/82