def _load_structure_from_dir(directory):
"""
Find the final geometry from a directory which contains the output of a VASP
run, preferably performed within a fireworks workflow. For simple Structure
objects, the full geometry can be derived from the VASP outputs. However,
more complex subclasses such as Cathode and QSlab require information about
the original instance. This can be retrieved from the FW.json file, if present.
Args:
directory: Directory of the completed VASP run.
Returns:
Structure: The output geometry of the calculation. Either a Structure or
subclass of a Structure.
"""
if os.path.exists(os.path.join(directory, "FW.json")):
fw = Firework.from_file(os.path.join(directory, "FW.json"))
structure = _find_fw_structure(fw)
if structure.__class__ == Structure:
vasprun, outcar = get_vasprun_outcar(directory)
return get_structure_from_prev_run(vasprun, outcar)
elif issubclass(structure.__class__, QSlab):
structure.update_sites(directory)
return structure
elif issubclass(structure.__class__, Cathode):
structure.update_sites(directory)
return structure
else:
raise ValueError
else:
warnings.warn("No FW.json file in the specified directory. Output geometry "
"will be returned as a Structure instance, even though the "
"input geometry may have been derived from a more complex "
"subclass.")
vasprun, outcar = get_vasprun_outcar(directory)
return get_structure_from_prev_run(vasprun, outcar)
