tools for vasp
>>> from vasptools import potcar
>>> potcar.get_potcar_content(pp_names=['H', 'He', 'Li', pp_type='potpaw_PBE')
' PAW_PBE H 15Jun2001\n 1.00000000000000000\n parameters from PSCTR are:\n VRHFIN =H: ultrasoft test\n '
>>> potcar.gen_potcar(pp_names=['H'], pp_type='potpaw_PBE')>>> from vasptools import incar
>>> incar_dict = incar.parse_incar(incarfile)
>>> print(incar_dict)
OrderedDict([('system', 'si series'), ('prec', 'accurate'), ('encut', '245.345'), ('ibrion', '-1'), ('nsw', '0'), ('nelmin', '2'), ('ediff', '1.0e-05'), ('ediffg', '-0.02'), ('voskown', '1'), ('nblock', '1'), ('lvtot', '.true.'), ('nelm', '60'), ('algo', 'fast (blocked davidson)'), ('gga', 'pe'), ('ispin', '1'), ('iniwav', '1'), ('istart', '0'), ('icharg', '2'), ('lwave', '.false.'), ('lcharg', '.true.'), ('addgrid', '.false.'), ('lhyperfine', '.false.'), ('ismear', '0'), ('sigma', '0.2'), ('rwigs', '1.11')])
>>> print(output_incar(incar_dict))
system = si series
prec = accurate
encut = 245.345
ibrion = -1
nsw = 0
nelmin = 2- INCAR
- POSCAR
- KPOINTS
- OUTCAR
- DOSCAR
- CHGCAR
- CHG
- WAVECAR
...