dragonfruit.vasp.vasp_parsers module

Module for doing some parsing of VASP files. Likely only to be used temporarily.

dragonfruit.vasp.vasp_parsers.get_file(vasppath: Union[str, pathlib.Path, mincepy.files.File])

dragonfruit.vasp.vasp_parsers.get_ok_output_files(path='.')

Check if the VASP files are corrupt. Checks the OUTCAR and vasprun.xml

Returns the files which ASE was able to parse.

dragonfruit.vasp.vasp_parsers.is_outcar_corrupt(filename='OUTCAR') → bool: Check we can read the last image from the OUTCAR. Note: We don’t care about middle images being corrupt.

dragonfruit.vasp.vasp_parsers.is_output_corrupt(path='.', outcar_file='OUTCAR', xml_file='vasprun.xml') → bool: Check if both OUTCAR and XML files are corrupted

dragonfruit.vasp.vasp_parsers.is_xml_corrupt(filename='vasprun.xml') → bool: Helper function for determining if the XML file is readable

dragonfruit.vasp.vasp_parsers.parse_scf(outcar: Union[str, pathlib.Path, mincepy.files.File]): Get the SCF energy. Based on Alexander’s grad2 script.

dragonfruit.vasp.vasp_parsers.read_is_converged(outcar: Union[str, pathlib.Path, mincepy.files.File]) → bool: Determine if VASP calculation converged based on messages ín the VASP OUTCAR

dragonfruit.vasp.vasp_parsers.read_is_crashed(outcar: Union[str, pathlib.Path, mincepy.files.File]) → bool: Check if VASP printed end timing statements in OUTCAR. Returns True if job is considered crashed, otherwise False