def __init__(self, atoms,
timestep, temperature, externalstress, ttime, pfactor,
mask=None, trajectory=None, logfile=None, loginterval=1):
ParallelMolDynMixin.__init__(self, 'NPT', atoms)
aseNPT.__init__(self, atoms,
timestep, temperature, externalstress, ttime, pfactor,
mask=mask, trajectory=trajectory, logfile=logfile,
loginterval=loginterval)
def __init__(self, atoms, timestep, temperature, externalstress,
ttime, pfactor, mask=None, trajectory=None, **kwargs):
NPT.__init__(self, atoms, timestep, temperature,
externalstress, ttime, pfactor, mask,
trajectory)
OTF.__init__(self, **kwargs)
self.md_engine = 'NPT'
def __init__(self,
atoms,
timestep,
temperature,
externalstress,
ttime,
pfactor,
mask=None,
trajectory=None,
logfile=None,
loginterval=1):
ParallelMolDynMixin.__init__(self, 'NPT', atoms)
aseNPT.__init__(self,
atoms,
timestep,
temperature,
externalstress,
ttime,
pfactor,
mask=mask,
trajectory=trajectory,
logfile=logfile,
loginterval=loginterval)
def __init__(self, atoms, *args, **kwargs):
aseNPT.__init__(self, atoms, *args, **kwargs)
if getattr(atoms, "parallel", False):
raise NotImplementedError("NPT dynamics does not work in parallel with this version of ASE. Please use the developer version.")
def __init__(self, atoms, *args, **kwargs):
aseNPT.__init__(self, atoms, *args, **kwargs)
if getattr(atoms, "parallel", False):
raise NotImplementedError(
"NPT dynamics does not work in parallel with this version of ASE. Please use the developer version."
)