def __init__(self, atoms=None, restart=None, directory='', label='vasp', ignore_bad_restart_file=False, command=None, txt=None, **kwargs): # Initialize parameter dictionaries GenerateVaspInput.__init__(self) self._store_param_state() # Initialize an empty parameter state # Store atoms objects from vasprun.xml here - None => uninitialized self._xml_data = None label = os.path.join(directory, label) if restart is True: # We restart in the label directory restart = label Calculator.__init__(self, restart=restart, ignore_bad_restart_file=ignore_bad_restart_file, label=label, atoms=atoms, **kwargs) self.command = command self.set_txt(txt) # Set the output txt stream self.verison = None
def __init__(self, atoms=None, restart=None, directory='.', label='vasp', ignore_bad_restart_file=False, command=None, txt='vasp.out', **kwargs): self._atoms = None self.results = {} # Initialize parameter dictionaries GenerateVaspInput.__init__(self) self._store_param_state() # Initialize an empty parameter state # Store atoms objects from vasprun.xml here - None => uninitialized self._xml_data = None Calculator.__init__(self, restart=restart, ignore_bad_restart_file=ignore_bad_restart_file, label=label, directory=directory, atoms=atoms, **kwargs) self.command = command self._txt = None self.txt = txt # Set the output txt stream self.version = None
def __init__(self, atoms=None, restart=None, directory='.', label='vasp', ignore_bad_restart_file=Calculator._deprecated, command=None, txt='vasp.out', **kwargs): self._atoms = None self.results = {} # Initialize parameter dictionaries GenerateVaspInput.__init__(self) self._store_param_state() # Initialize an empty parameter state # Store calculator from vasprun.xml here - None => uninitialized self._xml_calc = None # Set directory and label self.directory = directory if '/' in label: warn( 'Specifying directory in "label" is deprecated, use "directory" instead.', np.VisibleDeprecationWarning) if self.directory != '.': raise ValueError('Directory redundantly specified though ' 'directory="{}" and label="{}". ' 'Please omit "/" in label.'.format( self.directory, label)) self.label = label else: self.prefix = label # The label should only contain the prefix if isinstance(restart, bool): if restart is True: restart = self.label else: restart = None Calculator.__init__( self, restart=restart, ignore_bad_restart_file=ignore_bad_restart_file, # We already, manually, created the label label=self.label, atoms=atoms, **kwargs) self.command = command self._txt = None self.txt = txt # Set the output txt stream self.version = None