class EntrySetTest(unittest.TestCase):
def setUp(self):
entries = loadfn(str(test_dir / "Li-Fe-P-O_entries.json"))
self.entry_set = EntrySet(entries)
def test_chemsys(self):
self.assertEqual(self.entry_set.chemsys, {'Fe', 'Li', 'O', 'P'})
def test_get_subset(self):
entries = self.entry_set.get_subset_in_chemsys(["Li", "O"])
for e in entries:
self.assertTrue(set([Element.Li, Element.O]).issuperset(e.composition.keys()))
self.assertRaises(ValueError, self.entry_set.get_subset_in_chemsys, ["Fe", "F"])
def test_remove_non_ground_states(self):
l = len(self.entry_set)
self.entry_set.remove_non_ground_states()
self.assertLess(len(self.entry_set), l)
def test_as_dict(self):
dumpfn(self.entry_set, "temp_entry_set.json")
entry_set = loadfn("temp_entry_set.json")
self.assertEqual(len(entry_set), len(self.entry_set))
os.remove("temp_entry_set.json")
class EntrySetTest(unittest.TestCase):
def setUp(self):
entries = loadfn(
os.path.join(PymatgenTest.TEST_FILES_DIR,
"Li-Fe-P-O_entries.json"))
self.entry_set = EntrySet(entries)
def test_chemsys(self):
self.assertEqual(self.entry_set.chemsys, {"Fe", "Li", "O", "P"})
def test_get_subset(self):
entries = self.entry_set.get_subset_in_chemsys(["Li", "O"])
for e in entries:
self.assertTrue(
set([Element.Li, Element.O]).issuperset(e.composition.keys()))
self.assertRaises(ValueError, self.entry_set.get_subset_in_chemsys,
["Fe", "F"])
def test_remove_non_ground_states(self):
l = len(self.entry_set)
self.entry_set.remove_non_ground_states()
self.assertLess(len(self.entry_set), l)
def test_as_dict(self):
dumpfn(self.entry_set, "temp_entry_set.json")
entry_set = loadfn("temp_entry_set.json")
self.assertEqual(len(entry_set), len(self.entry_set))
os.remove("temp_entry_set.json")
def get_ground_state(entries_dict):
gs_dict = dict()
for element in entries_dict.keys():
entry_set = EntrySet(entries_dict[element])
entry_set.remove_non_ground_states()
gs_dict[element] = list(entry_set)[0]
return gs_dict
