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
