atomistics.calculators.vasp

Functions

calc_static_with_vasp(structure, ...[, ...])	Run a static VASP calculation and return the requested output quantities.
optimize_cell_with_vasp(structure, ...[, ...])	Relax cell shape and volume with VASP (atomic positions fixed).
optimize_positions_and_volume_with_vasp(...)	Relax atomic positions and cell volume with VASP (cell shape fixed).
optimize_positions_with_vasp(structure, ...)	Relax atomic positions with VASP (cell shape and volume fixed).
optimize_volume_with_vasp(structure, ...[, ...])	Relax cell volume with VASP (positions and cell shape fixed).
write_input(working_directory, atoms, **kwargs)	Write VASP input files (INCAR, KPOINTS, POSCAR, POTCAR) to a directory.

Classes

OutputParser(working_directory, structure)

Parse VASP output files from a completed calculation.