xdatbus.c01_xdc_aggregate

Functions

xdc_aggregate([xdc_dir, output_dir, del_temp, ...])	Aggregate XDATCAR files from an AIMD simulation.
main()

Module Contents

xdatbus.c01_xdc_aggregate.xdc_aggregate(xdc_dir='./', output_dir='./', del_temp=True, show_progress=False)

Aggregate XDATCAR files from an AIMD simulation.

xdc_dirstr (optional)

Input path of the AIMD simulation, which contains the XDATCAR files

output_dirstr (optional)

Output path of the XDATBUS file

del_tempbool (optional)

If False, the intermediate folders will be deleted

show_progressbool (optional)

Whether to show the progress bar

xdatbus.c01_xdc_aggregate.main()