Beispiel #1
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 def __init__(self, **kwargs):
     allowed_keys = {
         'name' : (str, str(), 'Name of directory'),
         'program_keys': (dict, dict(), 'Dictionary of program keywords'),
         'structure': (Structure, None, 'Pymatgen Structure object')
         }
     BaseChecker.__init__(self, allowed_keys, **kwargs)
Beispiel #2
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 def __init__(self, **kwargs):
     allowed_keys = {
         "name": (str, str(), "Name of directory"),
         "program_keys": (dict, dict(), "Dictionary of program keywords"),
         "structure": (Structure, None, "Pymatgen Structure object"),
     }
     BaseChecker.__init__(self, allowed_keys, **kwargs)
Beispiel #3
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 def __init__(self, **kwargs):
     allowed_keys = {
         'name' : (str, str(), 'Name of directory'),
         'program_keys': (dict, dict(), 'Dictionary of program keywords'),
         'structure': (Structure, None, 'Pymatgen Structure object')
         }
     BaseChecker.__init__(self, allowed_keys, **kwargs)
Beispiel #4
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 def is_frozen(self):
     """Check if single VASP non-NEB calculation is frozen.
     """
     return BaseChecker.is_frozen(self, "OUTCAR")
Beispiel #5
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 def is_frozen(self):
     """Check if single LAMMPS non-NEB calculation is frozen.
     """
     return BaseChecker.is_frozen(self, "LOG")
Beispiel #6
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 def is_frozen(self):
     """Check if single VASP non-NEB calculation is frozen.
     """
     return BaseChecker.is_frozen(self, "vasprun.xml")
Beispiel #7
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 def is_frozen(self):
     """Check if single LAMMPS non-NEB calculation is frozen.
     """
     return BaseChecker.is_frozen(self, "LOG")
Beispiel #8
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 def is_frozen(self):
     """Check if single VASP non-NEB calculation is frozen.
     """
     return BaseChecker.is_frozen(self, "vasprun.xml")