esta.grrmBag.get_LUPINP
¶
get_lup_inp(filename, lenergy=None)
¶
read XXX_LUPINP.log/ or xxx_LUPOUTt.log or similar log files for getting the Path (xyz strs) and energy information
Parameters
filename : string filename, name of xxx_LUPINP.log file
lenergy : logical, optional lenergy, whether energy to be extracted from the input filename
Returns:
-
create xyz file containing all xyz strs with energy information in the comment if lenergy is true.–