soft:siman:savefile
If you want to save more files you need to setup savefile in your set, e.g.
('new_set', 'old_set', 'savefile':'otcx')
this will allow to save OUTCAR, XDATCAR, CHGCAR, and vasprun.xml with new names 1.OUTCAR, 1.XDATCAR and so on, where 1 is the number of version in your add(it, new_set, 1) command. The full list of keys is below:
savefile (str) - key, which determines what files should be saved
files_key_dict = {"o": "OUTCAR",
"s": "CONTCAR",
"e": "EIGENVAL",
"v": "CHG",
"c": "CHGCAR",
"p": "PARCHG",
"r": "PROCAR",
"l": "LOCPOT",
"d": "DOSCAR",
"a0": "AECCAR0",
"a2": "AECCAR2",
"x": "vasprun.xml",
"t": "XDATCAR",
"z": "OSZICAR",
"w": "WAVECAR",
"f": "WAVEDER"
"u": "ELFCAR"
soft/siman/savefile.txt · Last modified: 2024/11/21 15:23 by admin