Révision 47

database/import_vasp_calc (revision 47)
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        # It was fine, give a normal answer
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        return result
37 37 

  		





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def import_vasp_calculations(path,db,include_dir=[],exclude_dir=[],use_poscar=False,user=os.environ['USER'], nproc=8):


  		





  
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def import_vasp_calculations(path,db,include_dir=[],exclude_dir=[],use_poscar=False,user=os.environ['USER'], nproc=8,project='vasp'):


  		





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    #log = open('scan.log','w')


  		





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    _all = os.walk(os.path.abspath(path))


  		





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    calculator=None


  		





  ......




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    parser.add_argument("-d", help="Name of the database file to store the scanned calculations")


  		





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    parser.add_argument("-n", help="Number of processers")


  		





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    parser.add_argument("-u", help="The user who did the calculations")


  		





  
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    parser.add_argument("-j", help="Project name")


  		





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    args = parser.parse_args()


  		





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    if args.path is None:


  		





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        path = '.'


  		





  ......




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        user = os.environ['USER']


  		





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    else:


  		





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        user = args.u


  		





  
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    if args.j is None:


  		





  
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        project = 'gaussian'


  		





  
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    else:


  		





  
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        project = int(args.j)


  		





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    #import_vasp_calculations('/data/users/tjiang/rkerber', con)


  		





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    #import_vasp_calculations('.', con, include_dir=['<opt_dir>'], exclude_dir=['<to_exclude_dir1>', '<to_exclude_dir2>'])


  		












  

    
      database/import_gaussian_calc	(revision 47)
    
  






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    parser.add_argument("-e", "--exclude_dir",help="Directory to be excluded in the scanning")


  		





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    parser.add_argument("-d", help="Name of the database file to store the scanned calculations")


  		





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    parser.add_argument("-n", help="Number of processers")


  		





  
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    parser.add_argument("-u", help="The user who did the calculations")


  		





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    parser.add_argument("-j", help="Project name")


  		





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    args = parser.parse_args()


  		





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    if args.path is None:


  		





  ......




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        nproc = 8


  		





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    else:


  		





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        nproc = int(args.n)


  		





  
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    if args.u is None:


  		





  
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        user = os.environ['USER']


  		





  
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    else:


  		





  
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        user = args.u


  		





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    if args.j is None:


  		





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        project = 'gaussian'


  		





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    else:


  		





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        project = int(args.j)


  		





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    import_gaussian_calculations(path, db, use_input=use_input, include_dir=include_dir, exclude_dir=exclude_dir, project=project, nproc=nproc)


  		





  
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    import_gaussian_calculations(path, db, use_input=use_input, include_dir=include_dir, exclude_dir=exclude_dir, project=project, nproc=nproc,user=user)


  		












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