Esempio n. 1
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 def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ):
   File.__init__( self, path, opts, sysopts )
   self.geom = Geometry( 'CHGCAR' )
   self.species = {}
   self._natom  = 0
   self.voldata = {}
   self.volcol = 5
Esempio n. 2
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 def __init__(self, path=None, opts="", sysopts={"verbose": False, "debug": False}):
     File.__init__(self, path, opts, sysopts)
     self.geom = Geometry("SCCOUT")
     self.species = {}
Esempio n. 3
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File: UEIG.py Progetto: hornos/pypak 
 def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ):
   File.__init__( self, path, opts, sysopts )
   self.alpha = {}
   self.beta  = {}
Esempio n. 4
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File: UPOT.py Progetto: hornos/pypak 
 def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ):
   File.__init__( self, path, opts, sysopts )
   self.geom = Geometry( 'UPOT' )
   self.reference_upot = None