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Added a simplest workflow to 'main.py'

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Simplest workflow: read config-file, vasp data, generate PLOs,
and output them to text files.
This commit is contained in:
Oleg Peil 2015-03-01 11:30:24 +01:00 committed by Michel Ferrero
parent bec28dbefd
commit d0a75edec3
1 changed files with 7 additions and 1 deletions
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8
python/converters/vasp/python/main.py
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@ -2,6 +2,8 @@
import sys import sys
import vaspio import vaspio
from inpconf import ConfigParameters from inpconf import ConfigParameters
from elstruct import ElectronicStructure
from plotools import generate_ortho_plos
if __name__ == '__main__': if __name__ == '__main__':
narg = len(sys.argv) narg = len(sys.argv)
@ -17,5 +19,9 @@ if __name__ == '__main__':
vasp_dir = './' vasp_dir = './'
pars = ConfigParameters(filename) pars = ConfigParameters(filename, verbosity=0)
pars.parse_input()
vasp_data = vaspio.VaspData(vasp_dir) vasp_data = vaspio.VaspData(vasp_dir)
el_struct = ElectronicStructure(vasp_data)
pshells, pgroups = generate_ortho_plos(pars, el_struct)
plo_output(pars, pshells, pgroups)