get_LUP

esta.grrmBag.get_LUP

get_lup_inp(filename)

read XXX_LUPINP.log file for getting the Path (xyz strs)

Parameters:

• filename (str) –

  filename, name of xxx_LUPINP.log file

Returns:

• position_all ( array ) –

  array of atomic positions

• atom_symbol ( string ) –

  strings representing atomic symbols

get_lup_out(filename)

read XXX_LUPIOUTt.log file for getting the Path (xyz strs)

Parameters:

• filename (str) –

  filename, name of xxx_LUPINP.log file

Returns:

• position_all ( array ) –

  array of atomic positions

• atom_symbol ( string ) –

  strings representing atomic symbols