def _vaspinput_factory(atoms, **kwargs) -> GenerateVaspInput:
mocker = mock.Mock()
inputs = GenerateVaspInput()
inputs.set(**kwargs)
inputs._build_pp_list = mocker(return_value=None) # type: ignore
inputs.initialize(atoms)
return inputs
def set(self, **kwargs):
"""Override the set function, to test for changes in the
Vasp Calculator, then call the create_input.set()
on remaining inputs for VASP specific keys.
Allows for setting ``label``, ``directory`` and ``txt``
without resetting the results in the calculator.
"""
changed_parameters = {}
if 'label' in kwargs:
label = kwargs.pop('label')
self.set_label(label)
if 'directory' in kwargs:
# If we explicitly set directory, overwrite the one in label.
# XXX: Should we just raise an error here if clash?
directory = kwargs.pop('directory')
label = os.path.join(directory, self.prefix)
self.set_label(label)
if 'txt' in kwargs:
txt = kwargs.pop('txt')
self.set_txt(txt)
if 'atoms' in kwargs:
atoms = kwargs.pop('atoms')
self.set_atoms(atoms) # Resets results
if 'command' in kwargs:
self.command = kwargs.pop('command')
changed_parameters.update(Calculator.set(self, **kwargs))
# We might at some point add more to changed parameters, or use it
if changed_parameters:
self.results.clear() # We don't want to clear atoms
if kwargs:
# If we make any changes to Vasp input, we always reset
GenerateVaspInput.set(self, **kwargs)
self.results.clear()
def set(self, **kwargs):
"""Override the set function, to test for changes in the
Vasp Calculator, then call the create_input.set()
on remaining inputs for VASP specific keys.
Allows for setting ``label``, ``directory`` and ``txt``
without resetting the results in the calculator.
"""
changed_parameters = {}
if 'label' in kwargs:
self.label = kwargs.pop('label')
if 'directory' in kwargs:
# str() call to deal with pathlib objects
self.directory = str(kwargs.pop('directory'))
if 'txt' in kwargs:
self.txt = kwargs.pop('txt')
if 'atoms' in kwargs:
atoms = kwargs.pop('atoms')
self.atoms = atoms # Resets results
if 'command' in kwargs:
self.command = kwargs.pop('command')
changed_parameters.update(Calculator.set(self, **kwargs))
# We might at some point add more to changed parameters, or use it
if changed_parameters:
self.results.clear() # We don't want to clear atoms
if kwargs:
# If we make any changes to Vasp input, we always reset
GenerateVaspInput.set(self, **kwargs)
self.results.clear()
