def __init__(self,
qoi_name,
structures,
temperature_min=0,
temperature_max=2700,
temperature_step=100,
time_total=10,
time_step=0.001,
supercell=[5, 5, 5]):
_qoi_name = qoi_name
_qoi_type = 'lmps_thermal_expansion'
_structures = OrderedDict()
_structures['ideal'] = structures['ideal']
Qoi.__init__(self,
qoi_name=_qoi_name,
qoi_type=_qoi_type,
structures=_structures)
self.temperature_min = temperature_min
self.temperature_max = temperature_max
self.temperature_step = temperature_step
self.time_total = time_total
self.time_step = time_step
self.supercell = supercell
def __init__(self, qoi_name, structures):
assert type(qoi_name) is str
assert type(structures) is OrderedDict
assert 'ideal' in structures
assert 'defect' in structures
qoi_type = StackingFaultEnergyCalculation.qoi_type
Qoi.__init__(self,qoi_name=qoi_name,qoi_type=qoi_type,structures=structures)
def __init__(self, qoi_name, structures):
assert isinstance(qoi_name, str)
_qoi_name = qoi_name
_structures = OrderedDict()
_structures['low'] = structures['low']
_structures['high'] = structures['high']
Qoi.__init__(self,
qoi_name=qoi_name,
qoi_type=self.qoi_type,
structures=_structures)
def __init__(self, qoi_name, structures):
_qoi_name = qoi_name
_qoi_type = 'lmps_surface_energy'
_structures = OrderedDict()
_structures['ideal'] = structures['ideal']
_structures['slab'] = structures['slab']
Qoi.__init__(self,
qoi_name=_qoi_name,
qoi_type=_qoi_type,
structures=_structures)
def __init__(self,qoi_name,structures):
assert isinstance(qoi_name,str)
assert isinstance(structures,dict)
_qoi_name = qoi_name
_qoi_type = 'lmps_defect'
_structures = OrderedDict()
_structures['ideal'] = structures['ideal']
_structures['defect'] = structures['defect']
Qoi.__init__(self,
qoi_name=_qoi_name,
qoi_type=_qoi_type,
structures=_structures)
def __init__(self, qoi_name, structures):
assert isinstance(qoi_name, str)
_qoi_name = qoi_name
_qoi_type = 'lmps_relax_all'
_structures = OrderedDict()
if isinstance(structures, str):
_structures['ideal'] = structures
elif isinstance(structures, dict):
_structures['ideal'] = structures['ideal']
elif isinstance(structures, list):
_structures['ideal'] = structures[0]
else:
msg_err = ("structures must be either str, dict, or list")
raise ValueError(msg_err)
Qoi.__init__(self,
qoi_name=qoi_name,
qoi_type=_qoi_type,
structures=_structures)
def test____init__():
from pypospack.qoi import Qoi
qoi = Qoi(qoi_name=qoi_name,
qoi_type=qoi_type,
structure_names=structure_names)
assert qoi.qoi_name == qoi_name
assert qoi.qoi_type == qoi_type
assert qoi.structure_names == structure_names
assert qoi.reference_values is None
assert qoi.task_definitions is None
assert qoi.task_dependencies is None
assert qoi.results is None