class InsertionElectrodeTest(unittest.TestCase):
def setUp(self):
self.entry_Li = ComputedEntry("Li", -1.90753119)
with open(os.path.join(test_dir, "LiTiO2_batt.json"), "r") as f:
self.entries_LTO = json.load(f, cls=PMGJSONDecoder)
with open(os.path.join(test_dir, "MgVO_batt.json"), "r") as file:
self.entries_MVO = json.load(file, cls=PMGJSONDecoder)
with open(os.path.join(test_dir, "Mg_batt.json"), "r") as file:
self.entry_Mg = json.load(file, cls=PMGJSONDecoder)
self.ie_LTO = InsertionElectrode(self.entries_LTO, self.entry_Li)
self.ie_MVO = InsertionElectrode(self.entries_MVO, self.entry_Mg)
def test_voltage(self):
#test basic voltage
self.assertAlmostEqual(self.ie_LTO.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(self.ie_LTO.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(), 1.84143141,
3)
#test voltage range selectors
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(0, 1),
0.89702381, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(2, 3),
2.78583901, 3)
#test non-existing voltage range
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(0, 0.1), 0, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(4, 5), 0, 3)
self.assertAlmostEqual(self.ie_MVO.get_average_voltage(), 2.513767, 3)
def test_capacities(self):
#test basic capacity
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(), 308.74865045,
3)
self.assertAlmostEqual(self.ie_LTO.get_capacity_vol(), 1205.99391136,
3)
#test capacity selector
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(1, 3),
154.374325225, 3)
#test alternate normalization option
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(1, 3, False),
160.803169506, 3)
self.assertIsNotNone(self.ie_LTO.to_dict_summary(True))
self.assertAlmostEqual(self.ie_MVO.get_capacity_grav(), 281.845548242,
3)
self.assertAlmostEqual(self.ie_MVO.get_capacity_vol(), 1145.80087994,
3)
def test_get_muO2(self):
self.assertIsNone(self.ie_LTO.get_max_muO2())
def test_entries(self):
#test that the proper number of sub-electrodes are returned
self.assertEqual(len(self.ie_LTO.get_sub_electrodes(False, True)), 3)
self.assertEqual(len(self.ie_LTO.get_sub_electrodes(True, True)), 2)
def test_get_all_entries(self):
self.ie_LTO.get_all_entries()
def test_to_from_dict(self):
d = self.ie_LTO.to_dict
ie = InsertionElectrode.from_dict(d)
self.assertAlmostEqual(ie.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(ie.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(ie.get_average_voltage(), 1.84143141, 3)
#Just to make sure json string works.
json_str = json.dumps(self.ie_LTO, cls=PMGJSONEncoder)
ie = json.loads(json_str, cls=PMGJSONDecoder)
self.assertAlmostEqual(ie.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(ie.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(ie.get_average_voltage(), 1.84143141, 3)
def test_voltage_pair(self):
vpair = self.ie_LTO[0]
self.assertAlmostEqual(vpair.voltage, 2.78583901)
self.assertAlmostEqual(vpair.mAh, 13400.7411749)
self.assertAlmostEqual(vpair.mass_charge, 79.8658)
self.assertAlmostEqual(vpair.mass_discharge, 83.3363)
self.assertAlmostEqual(vpair.vol_charge, 37.553684467)
self.assertAlmostEqual(vpair.vol_discharge, 37.917719932)
self.assertAlmostEqual(vpair.frac_charge, 0.0)
self.assertAlmostEqual(vpair.frac_discharge, 0.14285714285714285)
class InsertionElectrodeTest(unittest.TestCase):
def setUp(self):
self.entry_Li = ComputedEntry("Li", -1.90753119)
with open(os.path.join(test_dir, "LiTiO2_batt.json"), "r") as f:
self.entries_LTO = json.load(f, cls=MontyDecoder)
with open(os.path.join(test_dir, "MgVO_batt.json"), "r") as file:
self.entries_MVO = json.load(file, cls=MontyDecoder)
with open(os.path.join(test_dir, "Mg_batt.json"), "r") as file:
self.entry_Mg = json.load(file, cls=MontyDecoder)
self.ie_LTO = InsertionElectrode(self.entries_LTO, self.entry_Li)
self.ie_MVO = InsertionElectrode(self.entries_MVO, self.entry_Mg)
def test_voltage(self):
#test basic voltage
self.assertAlmostEqual(self.ie_LTO.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(self.ie_LTO.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(), 1.84143141,
3)
#test voltage range selectors
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(0, 1),
0.89702381, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(2, 3),
2.78583901, 3)
#test non-existing voltage range
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(0, 0.1), 0, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(4, 5), 0, 3)
self.assertAlmostEqual(self.ie_MVO.get_average_voltage(), 2.513767,3)
def test_capacities(self):
#test basic capacity
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(), 308.74865045,
3)
self.assertAlmostEqual(self.ie_LTO.get_capacity_vol(), 1205.99391136,
3)
#test capacity selector
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(1, 3),
154.374325225, 3)
#test alternate normalization option
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(1, 3, False),
160.803169506, 3)
self.assertIsNotNone(self.ie_LTO.as_dict_summary(True))
self.assertAlmostEqual(self.ie_MVO.get_capacity_grav(), 281.845548242, 3)
self.assertAlmostEqual(self.ie_MVO.get_capacity_vol(), 1145.80087994, 3)
def test_get_muO2(self):
self.assertIsNone(self.ie_LTO.get_max_muO2())
def test_entries(self):
#test that the proper number of sub-electrodes are returned
self.assertEqual(len(self.ie_LTO.get_sub_electrodes(False, True)), 3)
self.assertEqual(len(self.ie_LTO.get_sub_electrodes(True, True)), 2)
def test_get_all_entries(self):
self.ie_LTO.get_all_entries()
def test_to_from_dict(self):
d = self.ie_LTO.as_dict()
ie = InsertionElectrode.from_dict(d)
self.assertAlmostEqual(ie.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(ie.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(ie.get_average_voltage(), 1.84143141, 3)
#Just to make sure json string works.
json_str = json.dumps(self.ie_LTO, cls=MontyEncoder)
ie = json.loads(json_str, cls=MontyDecoder)
self.assertAlmostEqual(ie.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(ie.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(ie.get_average_voltage(), 1.84143141, 3)
def test_voltage_pair(self):
vpair = self.ie_LTO[0]
self.assertAlmostEqual(vpair.voltage, 2.78583901)
self.assertAlmostEqual(vpair.mAh, 13400.7411749, 2)
self.assertAlmostEqual(vpair.mass_charge, 79.8658)
self.assertAlmostEqual(vpair.mass_discharge, 83.3363)
self.assertAlmostEqual(vpair.vol_charge, 37.553684467)
self.assertAlmostEqual(vpair.vol_discharge, 37.917719932)
self.assertAlmostEqual(vpair.frac_charge, 0.0)
self.assertAlmostEqual(vpair.frac_discharge, 0.14285714285714285)
class InsertionElectrodeTest(unittest.TestCase):
def setUp(self):
self.entry_Li = ComputedEntry("Li", -1.90753119)
self.entry_Ca = ComputedEntry("Ca", -1.99689568)
with open(os.path.join(test_dir, "LiTiO2_batt.json"), "r") as f:
self.entries_LTO = json.load(f, cls=MontyDecoder)
with open(os.path.join(test_dir, "MgVO_batt.json"), "r") as file:
self.entries_MVO = json.load(file, cls=MontyDecoder)
with open(os.path.join(test_dir, "Mg_batt.json"), "r") as file:
self.entry_Mg = json.load(file, cls=MontyDecoder)
with open(os.path.join(test_dir, "CaMoO2_batt.json"), "r") as f:
self.entries_CMO = json.load(f, cls=MontyDecoder)
self.ie_LTO = InsertionElectrode(self.entries_LTO, self.entry_Li)
self.ie_MVO = InsertionElectrode(self.entries_MVO, self.entry_Mg)
self.ie_CMO = InsertionElectrode(self.entries_CMO, self.entry_Ca)
def test_voltage(self):
#test basic voltage
self.assertAlmostEqual(self.ie_LTO.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(self.ie_LTO.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(), 1.84143141,
3)
#test voltage range selectors
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(0, 1),
0.89702381, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(2, 3),
2.78583901, 3)
#test non-existing voltage range
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(0, 0.1), 0, 3)
self.assertAlmostEqual(self.ie_LTO.get_average_voltage(4, 5), 0, 3)
self.assertAlmostEqual(self.ie_MVO.get_average_voltage(), 2.513767, 3)
def test_capacities(self):
#test basic capacity
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(), 308.74865045,
3)
self.assertAlmostEqual(self.ie_LTO.get_capacity_vol(), 1205.99391136,
3)
#test capacity selector
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(1, 3),
154.374325225, 3)
#test alternate normalization option
self.assertAlmostEqual(self.ie_LTO.get_capacity_grav(1, 3, False),
160.803169506, 3)
self.assertIsNotNone(self.ie_LTO.as_dict_summary(True))
self.assertAlmostEqual(self.ie_MVO.get_capacity_grav(), 281.845548242,
3)
self.assertAlmostEqual(self.ie_MVO.get_capacity_vol(), 1145.80087994,
3)
def test_get_instability(self):
self.assertIsNone(self.ie_LTO.get_max_instability())
self.assertAlmostEqual(self.ie_MVO.get_max_instability(),
0.7233711650000014)
self.assertAlmostEqual(self.ie_MVO.get_min_instability(),
0.4913575099999994)
def test_get_muO2(self):
self.assertIsNone(self.ie_LTO.get_max_muO2())
self.assertAlmostEqual(self.ie_MVO.get_max_muO2(), -4.93552791875)
self.assertAlmostEqual(self.ie_MVO.get_min_muO2(), -11.06599657)
def test_entries(self):
#test that the proper number of sub-electrodes are returned
self.assertEqual(len(self.ie_LTO.get_sub_electrodes(False, True)), 3)
self.assertEqual(len(self.ie_LTO.get_sub_electrodes(True, True)), 2)
def test_get_all_entries(self):
self.ie_LTO.get_all_entries()
def test_to_from_dict(self):
d = self.ie_LTO.as_dict()
ie = InsertionElectrode.from_dict(d)
self.assertAlmostEqual(ie.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(ie.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(ie.get_average_voltage(), 1.84143141, 3)
#Just to make sure json string works.
json_str = json.dumps(self.ie_LTO, cls=MontyEncoder)
ie = json.loads(json_str, cls=MontyDecoder)
self.assertAlmostEqual(ie.max_voltage, 2.78583901, 3)
self.assertAlmostEqual(ie.min_voltage, 0.89702381, 3)
self.assertAlmostEqual(ie.get_average_voltage(), 1.84143141, 3)
def test_voltage_pair(self):
vpair = self.ie_LTO[0]
self.assertAlmostEqual(vpair.voltage, 2.78583901)
self.assertAlmostEqual(vpair.mAh, 13400.7411749, 2)
self.assertAlmostEqual(vpair.mass_charge, 79.8658)
self.assertAlmostEqual(vpair.mass_discharge, 83.3363)
self.assertAlmostEqual(vpair.vol_charge, 37.553684467)
self.assertAlmostEqual(vpair.vol_discharge, 37.917719932)
self.assertAlmostEqual(vpair.frac_charge, 0.0)
self.assertAlmostEqual(vpair.frac_discharge, 0.14285714285714285)
def test_as_dict_summary(self):
d = self.ie_CMO.as_dict_summary()
self.assertAlmostEqual(d['stability_charge'], 0.2346574583333325)
self.assertAlmostEqual(d['stability_discharge'], 0.33379544031249786)
self.assertAlmostEqual(d['muO2_data']['mp-714969'][0]['chempot'],
-4.93552791875)
entries = mpr.get_entries(result[0][1], inc_structure="final")
counter = 0
energies = []
for entry in entries:
energies.append(entry.energy_per_atom)
working_ion_entry = entries[(energies.index(min(energies)))]
cathode = InsertionElectrode([entry_charge, entry_discharge],
working_ion_entry)
batt_list.append(
[result[0], result[1], result[2], charge_struc.formula,
charge_ehull, discharge_struc.formula, discharge_ehull,
cathode.max_voltage_step, cathode.get_average_voltage(),
cathode.get_capacity_vol(), cathode.get_capacity_grav(),
cathode.max_delta_volume])
voltage = []
capacity_grav = []
discharge_ehull = []
charge_ehull = []
for working_ion in working_ion_pool:
ion_row = []
v_row = []
cap_g_row = []
dc_ehull_row = []
c_ehull_row = []
for redox_ion in redox_ion_pool:
