def __init__(self, structure, pseudos, kppa=1000, ecut=None, pawecutdg=None, accuracy="normal",
spin_mode="polarized", smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None,
autoparal=False, folder=None, **extra_abivars):
"""
Args:
"""
abiinput = ion_ioncell_relax_input(structure=structure, pseudos=pseudos, kppa=kppa, ecut=ecut,
pawecutdg=pawecutdg, accuracy=accuracy, spin_mode=spin_mode,
smearing=smearing, charge=charge, scf_algorithm=scf_algorithm)
abiinput.set_vars(**extra_abivars)
abitask = RelaxTask(StrategyWithInput(abiinput.split_datasets()[0]))
self.task = RelaxFWTask(abitask)
spec = {}
if folder:
spec['_launch_dir'] = os.path.join(folder, 'atomic_relax')
fw = Firework(self.task, spec=spec)
if autoparal:
autoparal_fw = self.create_autoparal_fw(self.task, spec['_launch_dir'])
self.wf = Workflow([autoparal_fw, fw], {autoparal_fw: [fw]})
else:
self.wf = Workflow([fw])
def __init__(self, structure, pseudos, kppa=1000, ecut=None, pawecutdg=None, accuracy="normal",
spin_mode="polarized", smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None,
autoparal=False, folder=None, aim_dilatmx=1.01, **extra_abivars):
"""
Args:
"""
abiinput = ion_ioncell_relax_input(structure=structure, pseudos=pseudos, kppa=kppa, ecut=ecut,
pawecutdg=pawecutdg, accuracy=accuracy, spin_mode=spin_mode,
smearing=smearing, charge=charge, scf_algorithm=scf_algorithm)
abiinput.set_vars(**extra_abivars)
ion_input, ioncell_input = abiinput.split_datasets()
abi_ion_task = RelaxTask(StrategyWithInput(ion_input))
# Create the ionic relaxation fw
self.ion_task = RelaxFWTask(abi_ion_task, is_autoparal=autoparal)
spec = {}
if folder:
spec['_launch_dir'] = os.path.join(folder, 'atomic_relax')
if autoparal:
spec.update(self.autoparal_spec)
ion_fw = Firework(self.ion_task, spec=spec)
abi_ioncell_task = RelaxTask(StrategyWithInput(ioncell_input))
# Create the ionic+cell relaxation fw
self.ioncell_task = RelaxFWTask(abi_ioncell_task, deps={id(self.ion_task): "structure"}, is_autoparal=autoparal)
spec = {'create_file': 'final'}
if folder:
spec['_launch_dir'] = os.path.join(folder, 'atomic_and_cell_relax')
if autoparal:
spec.update(self.autoparal_spec)
ioncell_fw = Firework(self.ioncell_task, spec=spec)
# # Create the workflow
# if autoparal:
# autoparal_fw = self.create_autoparal_fw(self.ion_task, ion_fw.spec['_launch_dir'])
# self.wf = Workflow([autoparal_fw, ion_fw, ioncell_fw],
# {autoparal_fw: [ion_fw], ion_fw: [ioncell_fw]})
# else:
self.wf = Workflow([ion_fw, ioncell_fw], {ion_fw: [ioncell_fw]})
def __init__(self,
structure,
pseudos,
kppa=1000,
ecut=None,
pawecutdg=None,
accuracy="normal",
spin_mode="polarized",
smearing="fermi_dirac:0.1 eV",
charge=0.0,
scf_algorithm=None,
autoparal=False,
folder=None,
**extra_abivars):
"""
Args:
"""
abiinput = ion_ioncell_relax_input(structure=structure,
pseudos=pseudos,
kppa=kppa,
ecut=ecut,
pawecutdg=pawecutdg,
accuracy=accuracy,
spin_mode=spin_mode,
smearing=smearing,
charge=charge,
scf_algorithm=scf_algorithm)
abiinput.set_vars(**extra_abivars)
abitask = RelaxTask(StrategyWithInput(abiinput.split_datasets()[0]))
self.task = RelaxFWTask(abitask)
spec = {}
if folder:
spec['_launch_dir'] = os.path.join(folder, 'atomic_relax')
fw = Firework(self.task, spec=spec)
if autoparal:
autoparal_fw = self.create_autoparal_fw(self.task,
spec['_launch_dir'])
self.wf = Workflow([autoparal_fw, fw], {autoparal_fw: [fw]})
else:
self.wf = Workflow([fw])
def __init__(self,
structure,
pseudos,
kppa=1000,
ecut=None,
pawecutdg=None,
accuracy="normal",
spin_mode="polarized",
smearing="fermi_dirac:0.1 eV",
charge=0.0,
scf_algorithm=None,
autoparal=False,
folder=None,
aim_dilatmx=1.01,
**extra_abivars):
"""
Args:
"""
abiinput = ion_ioncell_relax_input(structure=structure,
pseudos=pseudos,
kppa=kppa,
ecut=ecut,
pawecutdg=pawecutdg,
accuracy=accuracy,
spin_mode=spin_mode,
smearing=smearing,
charge=charge,
scf_algorithm=scf_algorithm)
abiinput.set_vars(**extra_abivars)
ion_input, ioncell_input = abiinput.split_datasets()
abi_ion_task = RelaxTask(StrategyWithInput(ion_input))
# Create the ionic relaxation fw
self.ion_task = RelaxFWTask(abi_ion_task, is_autoparal=autoparal)
spec = {}
if folder:
spec['_launch_dir'] = os.path.join(folder, 'atomic_relax')
if autoparal:
spec.update(self.autoparal_spec)
ion_fw = Firework(self.ion_task, spec=spec)
abi_ioncell_task = RelaxTask(StrategyWithInput(ioncell_input))
# Create the ionic+cell relaxation fw
self.ioncell_task = RelaxFWTask(abi_ioncell_task,
deps={id(self.ion_task): "structure"},
is_autoparal=autoparal)
spec = {'create_file': 'final'}
if folder:
spec['_launch_dir'] = os.path.join(folder, 'atomic_and_cell_relax')
if autoparal:
spec.update(self.autoparal_spec)
ioncell_fw = Firework(self.ioncell_task, spec=spec)
# # Create the workflow
# if autoparal:
# autoparal_fw = self.create_autoparal_fw(self.ion_task, ion_fw.spec['_launch_dir'])
# self.wf = Workflow([autoparal_fw, ion_fw, ioncell_fw],
# {autoparal_fw: [ion_fw], ion_fw: [ioncell_fw]})
# else:
self.wf = Workflow([ion_fw, ioncell_fw], {ion_fw: [ioncell_fw]})
