AtomicSystem.from_file#

classmethod AtomicSystem.from_file(path, **kwargs)#

Load a system from a file.

Parameters:
pathstr

Path to the file (supports .cif, .data, .pdb, etc.)

**kwargs

Additional arguments passed to the specific reader:

  • For CIF files: primitive (bool, default False) to use the primitive cell; refine (bool, default True) to refine the structure using SpacegroupAnalyzer.

  • For LAMMPS data files: atom_style (str, default "full").