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dft_tools/python/vasp/main.py

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import sys
import vaspio
from inpconf import ConfigParameters
from elstruct import ElectronicStructure
from plotools import generate_plo, output_as_text
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if __name__ == '__main__':
narg = len(sys.argv)
if narg < 2:
raise SystemExit(" Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]")
else:
filename = sys.argv[1]
if narg > 2:
vasp_dir = sys.argv[2]
if vasp_dir[-1] != '/':
vasp_dir += '/'
else:
vasp_dir = './'
pars = ConfigParameters(filename, verbosity=0)
pars.parse_input()
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vasp_data = vaspio.VaspData(vasp_dir)
el_struct = ElectronicStructure(vasp_data)
pshells, pgroups = generate_plo(pars, el_struct)
output_as_text(pars, el_struct, pshells, pgroups)