xdatbus.c04_xml2xyz

Functions

xml2xyz([xml_dir, output_path, train_ratio, ...])	Convert the vasprun.xml files to extended xyz files.
main()

Module Contents

xdatbus.c04_xml2xyz.xml2xyz(xml_dir='./', output_path='./', train_ratio=1.0, free_energy=True, show_progress=False)

Convert the vasprun.xml files to extended xyz files.

xml_dirstr

Input path of the vasprun.xml files

output_pathstr

Output path of the extended xyz files

train_ratiofloat (optional)

The ratio of training set

free_energybool (optional)

Whether to keep the free energy from the xml files

show_progressbool (optional)

Show the progress bar or not

xdatbus.c04_xml2xyz.main()