Python EquationOfStateASE2 Examples

Example #1

File: eos.py Project: PHOTOX/fuase

 def plot(self, filename=None, show=None):
     if self.eos_string == 'sjeos':
         return EquationOfStateSJEOS.plot(self, filename, show)
     else:
         return EquationOfStateASE2.plot(self, filename, show)

Example #2

File: eos.py Project: PHOTOX/fuase

 def fit(self):
     if self.eos_string == 'sjeos':
         return EquationOfStateSJEOS.fit(self)
     else:
         return EquationOfStateASE2.fit(self)

Example #3

File: eos.py Project: PHOTOX/fuase

 def __init__(self, volumes, energies, eos='sjeos'):
     if eos == 'sjeos':
         EquationOfStateSJEOS.__init__(self, volumes, energies, eos)
     else:
         # old ASE2 implementation
         EquationOfStateASE2.__init__(self, volumes, energies, eos)

Example #4

File: eos.py Project: fuulish/fuase

 def plot(self, filename=None, show=None):
     if self.eos_string == 'sjeos':
         return EquationOfStateSJEOS.plot(self, filename, show)
     else:
         return EquationOfStateASE2.plot(self, filename, show)

Example #5

File: eos.py Project: fuulish/fuase

 def fit(self):
     if self.eos_string == 'sjeos':
         return EquationOfStateSJEOS.fit(self)
     else:
         return EquationOfStateASE2.fit(self)

Example #6

File: eos.py Project: fuulish/fuase

 def __init__(self, volumes, energies, eos='sjeos'):
     if eos == 'sjeos':
         EquationOfStateSJEOS.__init__(self, volumes, energies, eos)
     else:
         # old ASE2 implementation
         EquationOfStateASE2.__init__(self, volumes, energies, eos)