55 lines
1.5 KiB
Python
Executable File
55 lines
1.5 KiB
Python
Executable File
#!/usr/bin/python3
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation; either version 2 of the License, or
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# (at your option) any later version.
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#
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# This program is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You should have received a copy of the GNU General Public License along
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# with this program; if not, write to the Free Software Foundation, Inc.,
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# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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#
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# Anthony Scemama
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# LCPQ - IRSAMC
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# Universite Paul Sabatier
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# 118, route de Narbonne
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# 31062 Toulouse Cedex 4
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# scemama@irsamc.ups-tlse.fr
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import resultsFile
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import sys
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# Find fileType
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def getFile(name):
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MyList = resultsFile.fileTypes+[None]
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for fileType in MyList:
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try:
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file = fileType(name)
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n = file.num_elec
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if n is None or n <=0 or not isinstance(n,int):
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raise TypeError
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break
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except:
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pass
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if fileType is None:
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print("File type not recognized.")
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sys.exit(1)
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return file
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if __name__=='__main__':
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getFile(sys.argv[1])
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