def __init__(self, composition, energy, correction=0.0, parameters=None, data=None):
"""
Args:
composition:
Composition of the entry. For flexibility, this can take the form
of a {symbol: amt} dictionary as well the standard pymatgen
Composition object.
energy:
Energy of the entry. Usually the final calculated energy from
VASP or other electronic structure codes.
correction:
A correction to be applied to the energy. This is used to modify
the energy for certain analyses. Defaults to 0.0.
parameters:
An optional dict of parameters associated with the entry. Defaults
to None.
data:
An optional dict of any additional data associated with
the entry. Defaults to None
"""
if not isinstance(composition, Composition):
comp = Composition.from_dict(composition)
else:
comp = composition
super(ComputedEntry, self).__init__(comp, energy)
self.correction = correction
self.parameters = parameters if parameters else {}
self.data = data if data else {}
def test_to_dict(self):
c = Composition.from_dict({'Fe': 4, 'O': 6})
d = c.to_dict
correct_dict = {'Fe': 4.0, 'O': 6.0}
self.assertEqual(d['Fe'], correct_dict['Fe'])
self.assertEqual(d['O'], correct_dict['O'])
correct_dict = {'Fe': 2.0, 'O': 3.0}
d = c.to_reduced_dict
self.assertEqual(d['Fe'], correct_dict['Fe'])
self.assertEqual(d['O'], correct_dict['O'])
def test_from_dict(self):
sym_dict = {"Fe":6, "O" :8}
self.assertEqual(Composition.from_dict(sym_dict).reduced_formula, "Fe3O4", "Creation form sym_amount dictionary failed!")
