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https://github.com/triqs/dft_tools
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Added a simplest workflow to 'main.py'
Simplest workflow: read config-file, vasp data, generate PLOs, and output them to text files.
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@ -2,6 +2,8 @@
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import sys
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import sys
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import vaspio
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import vaspio
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from inpconf import ConfigParameters
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from inpconf import ConfigParameters
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from elstruct import ElectronicStructure
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from plotools import generate_ortho_plos
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if __name__ == '__main__':
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if __name__ == '__main__':
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narg = len(sys.argv)
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narg = len(sys.argv)
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@ -17,5 +19,9 @@ if __name__ == '__main__':
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vasp_dir = './'
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vasp_dir = './'
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pars = ConfigParameters(filename)
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pars = ConfigParameters(filename, verbosity=0)
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pars.parse_input()
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vasp_data = vaspio.VaspData(vasp_dir)
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vasp_data = vaspio.VaspData(vasp_dir)
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el_struct = ElectronicStructure(vasp_data)
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pshells, pgroups = generate_ortho_plos(pars, el_struct)
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plo_output(pars, pshells, pgroups)
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