def set(self, **kwargs):
"""
Function to set parameters. For now, this doesn't do anything
as all parameters are within the model and descriptor.
"""
changed_parameters = Calculator.set(self, **kwargs)
if len(changed_parameters) > 0:
self.reset()
def set(self, **kwargs):
"""Function to set parameters.
For now, this doesn't do anything as all parameters are within the
model and descriptor.
"""
changed_parameters = Calculator.set(self, **kwargs)
if len(changed_parameters) > 0:
self.reset()
def set(self, **kwargs) -> dict:
"""Set new parameters to dftd4"""
changed_parameters = Calculator.set(self, **kwargs)
# Always reset the calculation if parameters change
if changed_parameters:
self.reset()
return changed_parameters
def set(self, **kwargs):
"""Override the set function, to test for changes in the
fingerprint Calculator.
"""
changed_parameters = {}
if 'atoms' in kwargs:
atoms = kwargs.pop('atoms')
self.atoms = atoms # Resets results
changed_parameters.update(Calculator.set(self, **kwargs))
def set(self, **kwargs):
"""Set parameters like set(key1=value1, key2=value2, ...)."""
msg = '"%s" is not a known keyword for the CP2K calculator. ' \
'To access all features of CP2K by means of an input ' \
'template, consider using the "inp" keyword instead.'
for key in kwargs:
if key not in self.default_parameters:
raise CalculatorSetupError(msg % key)
changed_parameters = Calculator.set(self, **kwargs)
if changed_parameters:
self.reset()
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()
def set(self, **kwargs):
"""Set parameters like set(key1=value1, key2=value2, ...)."""
changed_parameters = Calculator.set(self, **kwargs)
if changed_parameters:
self.reset()
def set(self, **kwargs):
"""Set parameters like set(key1=value1, key2=value2, ...)."""
changed_parameters = Calculator.set(self, **kwargs)
if changed_parameters:
self.reset()
def set(self, **kwargs):
changed_parameters = Calculator.set(self, **kwargs)
if changed_parameters:
self.reset()
def set(self, **kwargs):
changed_parameters = Calculator.set(self, **kwargs)
if changed_parameters:
self.reset()
def set(self, **kwargs):
"""Change parameters for calculator.
Examples::
calc.set(xc='PBE')
calc.set(nbands=20, kpts=(4, 1, 1))
"""
changed_parameters = Calculator.set(self, **kwargs)
for key in ['setups', 'basis']:
if key in changed_parameters:
dct = changed_parameters[key]
if isinstance(dct, dict) and None in dct:
dct['default'] = dct.pop(None)
warnings.warn('Please use {key}={dct}'.format(key=key,
dct=dct))
# We need to handle txt early in order to get logging up and running:
if 'txt' in changed_parameters:
self.log.fd = changed_parameters.pop('txt')
if not changed_parameters:
return {}
self.initialized = False
self.scf = None
self.results = {}
self.log('Input parameters:')
self.log.print_dict(changed_parameters)
self.log()
for key in changed_parameters:
if key in ['eigensolver', 'convergence'] and self.wfs:
self.wfs.set_eigensolver(None)
if key in [
'mixer', 'verbose', 'txt', 'hund', 'random', 'eigensolver',
'idiotproof'
]:
continue
if key in ['convergence', 'fixdensity', 'maxiter']:
continue
# More drastic changes:
if self.wfs:
self.wfs.set_orthonormalized(False)
if key in ['external', 'xc', 'poissonsolver']:
self.hamiltonian = None
elif key in ['occupations', 'width']:
pass
elif key in ['charge', 'background_charge']:
self.hamiltonian = None
self.density = None
self.wfs = None
elif key in ['kpts', 'nbands', 'symmetry']:
self.wfs = None
elif key in ['h', 'gpts', 'setups', 'spinpol', 'dtype', 'mode']:
self.density = None
self.hamiltonian = None
self.wfs = None
elif key in ['basis']:
self.wfs = None
else:
raise TypeError('Unknown keyword argument: "%s"' % key)
def set(self, **kwargs):
"""Change parameters for calculator.
Examples::
calc.set(xc='PBE')
calc.set(nbands=20, kpts=(4, 1, 1))
"""
# Verify that keys are consistent with default ones.
for key in kwargs:
if key != 'txt' and key not in self.default_parameters:
raise TypeError('Unknown GPAW parameter: {}'.format(key))
if key in ['convergence', 'symmetry', 'experimental'
] and isinstance(kwargs[key], dict):
# For values that are dictionaries, verify subkeys, too.
default_dict = self.default_parameters[key]
for subkey in kwargs[key]:
if subkey not in default_dict:
allowed = ', '.join(list(default_dict.keys()))
raise TypeError('Unknown subkeyword "{}" of keyword '
'"{}". Must be one of: {}'.format(
subkey, key, allowed))
changed_parameters = Calculator.set(self, **kwargs)
for key in ['setups', 'basis']:
if key in changed_parameters:
dct = changed_parameters[key]
if isinstance(dct, dict) and None in dct:
dct['default'] = dct.pop(None)
warnings.warn('Please use {key}={dct}'.format(key=key,
dct=dct))
# We need to handle txt early in order to get logging up and running:
if 'txt' in changed_parameters:
self.log.fd = changed_parameters.pop('txt')
if not changed_parameters:
return {}
self.initialized = False
self.scf = None
self.results = {}
self.log('Input parameters:')
self.log.print_dict(changed_parameters)
self.log()
for key in changed_parameters:
if key in ['eigensolver', 'convergence'] and self.wfs:
self.wfs.set_eigensolver(None)
if key in [
'mixer', 'verbose', 'txt', 'hund', 'random', 'eigensolver',
'idiotproof'
]:
continue
if key in ['convergence', 'fixdensity', 'maxiter']:
continue
# Check nested arguments
if key in ['experimental']:
changed_parameters2 = changed_parameters[key]
for key2 in changed_parameters2:
if key2 in ['kpt_refine', 'magmoms', 'soc']:
self.wfs = None
elif key2 in ['reuse_wfs_method', 'niter_fixdensity']:
continue
else:
raise TypeError('Unknown keyword argument:', key2)
continue
# More drastic changes:
if self.wfs:
self.wfs.set_orthonormalized(False)
if key in ['external', 'xc', 'poissonsolver']:
self.hamiltonian = None
elif key in ['occupations', 'width']:
pass
elif key in ['charge', 'background_charge']:
self.hamiltonian = None
self.density = None
self.wfs = None
elif key in ['kpts', 'nbands', 'symmetry']:
self.wfs = None
elif key in ['h', 'gpts', 'setups', 'spinpol', 'dtype', 'mode']:
self.density = None
self.hamiltonian = None
self.wfs = None
elif key in ['basis']:
self.wfs = None
else:
raise TypeError('Unknown keyword argument: "%s"' % key)
def set(self, **kwargs):
'''Set parameters like set(key1=value1, key2=value2, ...).'''
changed_parameters = Calculator.set(self, **kwargs)
if(changed_parameters):
self.reset()
