def test_workchain(self):
"""
Verify that the attributes of the TestWorkChain can be set but defaults are not there
"""
builder = TestWorkChain.get_builder()
builder.a = Int(2)
builder.b = Float(2.3)
builder.c.d = Bool(True)
self.assertEquals(builder, {
'a': Int(2),
'b': Float(2.3),
'c': {
'd': Bool(True)
}
})
def test_dynamic_getters_value(self):
"""
Verify that getters will return the actual value
"""
builder = TestWorkChain.get_builder()
builder.a = Int(2)
builder.b = Float(2.3)
builder.c.d = Bool(True)
# Verify that the correct type is returned by the getter
self.assertTrue(isinstance(builder.a, Int))
self.assertTrue(isinstance(builder.b, Float))
self.assertTrue(isinstance(builder.c.d, Bool))
# Verify that the correct value is returned by the getter
self.assertEquals(builder.a, Int(2))
self.assertEquals(builder.b, Float(2.3))
self.assertEquals(builder.c.d, Bool(True))
def launch_calculations(self):
self.ctx.launched = {}
for s in (0.96, 0.98, 1., 1.02, 1.04):
scaled = rescale(self.inputs.structure, Float(s))
inputs = generate_scf_input_params(scaled, self.inputs.code,
self.inputs.pseudo_family)
pid = submit(Proc, **inputs)
self.ctx.launched[str(s)] = pid
self.insert_barrier(Calc(pid))
def main():
inputs = {'a': Float(3.14), 'b': Int(4), 'c': Int(6)}
results = work.run(SumWorkChain, **inputs)
print 'Result of SumWorkChain: {}'.format(results)
results = work.run(ProductWorkChain, **inputs)
print 'Result of ProductWorkChain: {}'.format(results)
results = work.run(SumProductWorkChain, **inputs)
print 'Result of SumProductWorkChain: {}'.format(results)
def eos(structure, codename, pseudo_family):
Proc = PwCalculation.process()
results = {}
for s in (0.98, 0.99, 1.0, 1.02, 1.04):
rescaled = rescale(structure, Float(s))
inputs = generate_scf_input_params(rescaled, codename, pseudo_family)
outputs = run(Proc, **inputs)
res = outputs['output_parameters'].dict
results[str(s)] = res
return results
def setUpClass(cls, *args, **kwargs):
super(TestVerdiRehash, cls).setUpClass(*args, **kwargs)
from aiida.orm import Node
from aiida.orm.data.bool import Bool
from aiida.orm.data.float import Float
from aiida.orm.data.int import Int
cls.node_base = Node().store()
cls.node_bool_true = Bool(True).store()
cls.node_bool_false = Bool(False).store()
cls.node_float = Float(1.0).store()
cls.node_int = Int(1).store()
def launch_calculations(self):
launched = {}
for s in (0.96, 0.98, 1., 1.02, 1.04):
scaled = rescale(self.inputs.structure, Float(s))
inputs = generate_scf_input_params(scaled, self.inputs.code,
self.inputs.pseudo_family)
pid = submit(Proc, **inputs)
launched["s_" + str(s)] = pid
return ToContext(r=Calc(1234), s=Outputs(1234))
return ToContext(**launched)
def main():
a = Float(3.14)
b = Int(4)
c = Int(6)
results = sum(a, b)
print 'Result of sum: {}'.format(results)
results = product(a, b)
print 'Result of product: {}'.format(results)
results = sumproduct(a, b, c)
print 'Result of sumproduct: {}'.format(results)
def test_nested_expose(self):
res = work.run(GrandParentExposeWorkChain,
sub=dict(sub=dict(
a=Int(1),
sub_1={
'b': Float(2.3),
'c': Bool(True)
},
sub_2={
'b': Float(1.2),
'sub_3': {
'c': Bool(False)
}
},
)))
self.assertEquals(
res, {
'sub.sub.a': Float(2.2),
'sub.sub.sub_1.b': Float(2.3),
'sub.sub.sub_1.c': Bool(True),
'sub.sub.sub_2.b': Float(1.2),
'sub.sub.sub_2.sub_3.c': Bool(False)
})
def test_expose(self):
res = work.run(
ParentExposeWorkChain,
a=Int(1),
sub_1={
'b': Float(2.3),
'c': Bool(True)
},
sub_2={
'b': Float(1.2),
'sub_3': {
'c': Bool(False)
}
},
)
self.assertEquals(
res, {
'a': Float(2.2),
'sub_1.b': Float(2.3),
'sub_1.c': Bool(True),
'sub_2.b': Float(1.2),
'sub_2.sub_3.c': Bool(False)
})
#!/usr/bin/env runaiida
from __future__ import print_function
from aiida.orm.data.bool import Bool
from aiida.orm.data.float import Float
from aiida.orm.data.int import Int
from aiida.work import run
from complex_parent import ComplexParentWorkChain
if __name__ == '__main__':
result = run(ComplexParentWorkChain,
a=Int(1),
child_1=dict(b=Float(1.2), c=Bool(True)),
child_2=dict(b=Float(2.3), c=Bool(False)))
print(result)
# {
# u'e': 1.2,
# u'child_1.d': 1, u'child_1.f': True,
# u'child_2.d': 1, u'child_2.f': False
# }
#!/usr/bin/env runaiida
from __future__ import print_function
from aiida.orm.data.bool import Bool
from aiida.orm.data.float import Float
from aiida.orm.data.int import Int
from aiida.work import run
from simple_parent import SimpleParentWorkChain
if __name__ == '__main__':
result = run(SimpleParentWorkChain, a=Int(1), b=Float(1.2), c=Bool(True))
print(result)
# {u'e': 1.2, u'd': 1, u'f': True}