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reading a Lammps data file and applying boundary conditions #68

Open LAPikachu opened 3 months ago

LAPikachu commented 3 months ago

I have a data Lammps data file that was created outside of pyiron.
What would be the correct way to:

  1. Read the data file
  2. Apply boundary conditions (3. Run a minimization on the structure)
jan-janssen commented 3 months ago

I guess this very much depends on the number of atoms. When you have less than 1000 atoms, then I would use ASE to load the structure, set the boundary conditions and then run the simulation with pyiron LAMMPS as usual. When you have more atoms, then we have to think about which features of pyiron you want to use. For example when you only want to use the job management, but do not really care about the pyiron parsers, or you have your own parsers, then using the wrap_executable() function gives you the option to create pyiron jobs from basically any executable.