def get_exp_entry(self, formula):
"""
Returns an ExpEntry object, which is the experimental equivalent of a
ComputedEntry and can be used for analyses using experimental data.
Args:
formula (str): A formula to search for.
Returns:
An ExpEntry object.
"""
return ExpEntry(Composition(formula),
self.get_exp_thermo_data(formula))
class ExpEntryTest(unittest.TestCase):
def setUp(self):
with open(os.path.join(test_dir, "Fe2O3_exp.json"), "r") as f:
thermodata = json.load(f, cls=MontyDecoder)
self.entry = ExpEntry("Fe2O3", thermodata)
def test_energy(self):
self.assertAlmostEqual(self.entry.energy, -825.5)
def test_to_from_dict(self):
d = self.entry.as_dict()
e = ExpEntry.from_dict(d)
self.assertAlmostEqual(e.energy, -825.5)
def test_str(self):
self.assertIsNotNone(str(self.entry))
class ExpEntryTest(unittest.TestCase):
def setUp(self):
thermodata = json.load(open(os.path.join(test_dir, "Fe2O3_exp.json"),
"r"), cls=MontyDecoder)
self.entry = ExpEntry("Fe2O3", thermodata)
def test_energy(self):
self.assertAlmostEqual(self.entry.energy, -825.5)
def test_to_from_dict(self):
d = self.entry.as_dict()
e = ExpEntry.from_dict(d)
self.assertAlmostEqual(e.energy, -825.5)
def test_str(self):
self.assertIsNotNone(str(self.entry))
def test_to_from_dict(self):
d = self.entry.as_dict()
e = ExpEntry.from_dict(d)
self.assertAlmostEqual(e.energy, -825.5)
def setUp(self):
with open(os.path.join(test_dir, "Fe2O3_exp.json"), "r") as f:
thermodata = json.load(f, cls=MontyDecoder)
self.entry = ExpEntry("Fe2O3", thermodata)
def test_to_from_dict(self):
d = self.entry.as_dict()
e = ExpEntry.from_dict(d)
self.assertAlmostEqual(e.energy, -825.5)
def setUp(self):
thermodata = json.load(open(os.path.join(test_dir, "Fe2O3_exp.json"),
"r"), cls=MontyDecoder)
self.entry = ExpEntry("Fe2O3", thermodata)
def setUp(self):
with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "Fe2O3_exp.json")) as f:
thermodata = json.load(f, cls=MontyDecoder)
self.entry = ExpEntry("Fe2O3", thermodata)
def setUp(self):
thermodata = json.load(open(os.path.join(test_dir, "Fe2O3_exp.json"),
"r"),
cls=PMGJSONDecoder)
self.entry = ExpEntry("Fe2O3", thermodata)
