extended LAMMPS commands support

[cz4rs]

It is now possible to define multiple regions and the size of simulation box will be adjusted accordingly. This is currently rectricted to fcc lattice style only.

• use create_atoms to fill the region with atoms of specific type
• use mass to assign mass to atom type
• use velocity to assign temperature to atom type

See in.darma deck and the screenshots below for practical demonstration.

You can use paraview --script paraview_process_data.py to speed up analysis of produced data. It will try to load all dump*, domain_act* and domain_lb* data files from your current directory and do some basic ParaView visualization.

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Multiple regions with different atom types. Note that when the regions overlap, random type will be assigned:

Multiple regions with different velocities:

Types after 100 steps:

Velocities after 100 steps:

Types after 1000 steps:

[cz4rs]

Submitted upstream as well: ECP-copa#115.