def fetch(self):
"""Creates a motion calculator object.
Returns:
An ensemble object of the appropriate mode and with the appropriate
objects given the attributes of the InputEnsemble object.
"""
super(InputMotionBase, self).fetch()
if self.mode.fetch() == "replay":
sc = Replay(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), intraj=self.file.fetch())
elif self.mode.fetch() == "minimize":
sc = GeopMotion(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), **self.optimizer.fetch())
elif self.mode.fetch() == "neb":
sc = NEBMover(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), **self.neb_optimizer.fetch())
elif self.mode.fetch() == "dynamics":
sc = Dynamics(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), **self.dynamics.fetch())
elif self.mode.fetch() == "vibrations":
sc = DynMatrixMover(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), **self.vibrations.fetch())
elif self.mode.fetch() == "alchemy":
sc = AlchemyMC(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), **self.alchemy.fetch())
elif self.mode.fetch() == "instanton":
sc = InstantonMotion(fixcom=self.fixcom.fetch(), fixatoms=self.fixatoms.fetch(), **self.instanton.fetch())
elif self.mode.fetch() == "t_ramp":
sc = TemperatureRamp(**self.t_ramp.fetch())
elif self.mode.fetch() == "p_ramp":
sc = PressureRamp(**self.p_ramp.fetch())
else:
sc = Motion()
# raise ValueError("'" + self.mode.fetch() + "' is not a supported motion calculation mode.")
return sc
def fetch(self):
"""Creates a motion calculator object.
Returns:
An ensemble object of the appropriate mode and with the appropriate
objects given the attributes of the InputEnsemble object.
"""
super(InputMotion, self).fetch()
if self.mode.fetch() == "replay":
sc = Replay(fixcom=False, fixatoms=None, intraj=self.file.fetch())
elif self.mode.fetch() == "minimize":
sc = GeopMover(fixcom=False,
fixatoms=None,
**self.optimizer.fetch())
elif self.mode.fetch() == "neb":
sc = NEBMover(fixcom=False,
fixatoms=None,
**self.neb_optimizer.fetch())
elif self.mode.fetch() == "dynamics":
sc = Dynamics(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.dynamics.fetch())
else:
sc = Motion()
#raise ValueError("'" + self.mode.fetch() + "' is not a supported motion calculation mode.")
return sc
def fetch(self):
"""Creates a motion calculator object.
Returns:
An ensemble object of the appropriate mode and with the appropriate
objects given the attributes of the InputEnsemble object.
"""
super(InputMotionBase, self).fetch()
if self.mode.fetch() == "replay":
sc = Replay(
fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
intraj=self.file.fetch(),
)
elif self.mode.fetch() == "minimize":
sc = GeopMotion(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.optimizer.fetch())
elif self.mode.fetch() == "neb":
raise ValueError(
"The nudged elastic band calculation has been temporarily disabled until further bug-fixes."
)
# sc = NEBMover(
# fixcom=self.fixcom.fetch(),
# fixatoms=self.fixatoms.fetch(),
# **self.neb_optimizer.fetch()
# )
elif self.mode.fetch() == "dynamics":
sc = Dynamics(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.dynamics.fetch())
elif self.mode.fetch() == "constrained_dynamics":
sc = ConstrainedDynamics(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.constrained_dynamics.fetch())
elif self.mode.fetch() == "vibrations":
sc = DynMatrixMover(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.vibrations.fetch())
elif self.mode.fetch() == "normalmodes":
sc = NormalModeMover(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.normalmodes.fetch())
elif self.mode.fetch() == "scp":
sc = SCPhononsMover(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.scp.fetch())
elif self.mode.fetch() == "alchemy":
sc = AlchemyMC(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.alchemy.fetch())
elif self.mode.fetch() == "atomswap":
sc = AtomSwap(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.atomswap.fetch())
elif self.mode.fetch() == "instanton":
sc = InstantonMotion(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.instanton.fetch())
elif self.mode.fetch() == "planetary":
sc = Planetary(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.planetary.fetch())
elif self.mode.fetch() == "t_ramp":
sc = TemperatureRamp(**self.t_ramp.fetch())
elif self.mode.fetch() == "p_ramp":
sc = PressureRamp(**self.p_ramp.fetch())
elif self.mode.fetch() == "al-kmc":
sc = AlKMC(fixcom=self.fixcom.fetch(),
fixatoms=self.fixatoms.fetch(),
**self.al6xxx_kmc.fetch())
else:
sc = Motion()
# raise ValueError("'" + self.mode.fetch() + "' is not a supported motion calculation mode.")
return sc