principia_materia.io_interface.vasp module

principia_materia.io_interface.vasp.parse_poscar(poscar)

Parse data from POSCAR, and package the data that can be read into our translation group classes.

See _parse_poscar for actual parsing of the POSCAR.

Parameters:

poscar (str) – A path to a POSCAR file or a string with the content of a POSCAR file. CONTCAR is accepted as well.

Returns:

retval – A dictionary of all the information from POSCAR, with keywords vec, atoms and velocites in format that can be ready into tranlation group classes.

Return type:

dict

principia_materia.io_interface.vasp.write_poscar(structure, displacement=None, title=None, selective_dynamics=None, velocities=None, is_velocities_direct=True, direct_coordinates=True, prec=8)

Write structure file into POSCAR.

Parameters:

  • structure (Crystal or CrystalFTG object) – The crystal structure.

  • displacement (array of float, shape(natoms, 3), optional, default to None) – The displacement to the crystal.

  • title (str, optional, default to None) – The title of the crystal.

  • selective_dynamics (array of bool, shape(natoms, 3), optional, default to None) – The selective dynamics flags for POSCAR

  • velocities (array of float, shape(natoms, 3), optional, default to None) – The initial velocities of the atoms of the crystal.

  • is_velocities_direct (bool, optional, default to True) – Whether to write the velocities are in direct coordinates.

  • direct_coordinates (bool, optional, default to True) – Whether to write the atoms positions in direct coordinates.

  • prec (int, optional, default to 8) – The decimal points to round the floating point numbers to.