mirror of
https://github.com/triqs/dft_tools
synced 2024-06-24 06:02:24 +02:00
207c637be2
'main()' now calls a function 'output_as_text()' responsible for storing
both a ctrl- and plo-files ('ctrl_output()' and 'plo_output()', respectively).
28 lines
807 B
Python
28 lines
807 B
Python
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import sys
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import vaspio
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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, plo_output
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if __name__ == '__main__':
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narg = len(sys.argv)
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if narg < 2:
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raise SystemExit(" Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]")
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else:
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filename = sys.argv[1]
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if narg > 2:
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vasp_dir = sys.argv[2]
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if vasp_dir[-1] != '/':
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vasp_dir += '/'
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else:
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vasp_dir = './'
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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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el_struct = ElectronicStructure(vasp_data)
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pshells, pgroups = generate_ortho_plos(pars, el_struct)
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output_to_ascii(pars, el_struct, pshells, pgroups)
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