def setUp(self) -> None:
ce = CheckElements.from_pymatgen_structures()
self.data = pd.read_pickle("data_structure.pkl_pd")
self.data2 = pd.read_pickle("data_structure2.pkl_pd")
self.data0 = self.data[0]
self.data0_3 = ce.check(self.data)[:10]
self.data0_checked = ce.check(self.data)[:10]
def test_from_pymatgen(self):
ce = CheckElements.from_pymatgen_structures()
self.data = pd.read_pickle("data_structure.pkl_pd")
self.data0_checked200 = ce.check(self.data[:200])
a = ce.passed_idx()
self.assertTrue(
np.all(
np.equal(a, [
0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17,
18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32,
33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47,
48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62,
63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77,
78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92,
93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105,
106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117,
118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129,
130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141,
142, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154,
155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166,
167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178,
179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190,
191, 192, 193, 194, 195, 196, 197, 198, 199
],
dtype=np.int64)))
def test_something3(self):
ce = CheckElements.from_list(check_method="name", grouped=True)
res = ce.check([["Na", "Al"], ["Na", "Ra"], ["Zn", "H"]])
self.assertEqual(res, [['Na', 'Al'], ['Zn', 'H']])
a = ce.passed_idx()
self.assertTrue(np.all(np.equal(a, np.array([0, 2], dtype=np.int64))))
def setUp(self) -> None:
ce = CheckElements.from_pymatgen_structures()
self.data = pd.read_pickle("data_structure.pkl_pd")
self.data0 = self.data[0]
self.data0_3 = self.data[:3]
self.data0_checked = ce.check(self.data)[:10]
gt = CrystalGraph(n_jobs=1, batch_calculate=True, batch_size=10)
data = gt.transform(self.data0_checked)
gen = GraphGenerator(*data, targets=None)
self.gen = gen
def test_ion(self):
os.chdir('./test_gl')
PATH = os.getcwd()
print(PATH)
from mgetool.imports import BatchFile
bf = BatchFile(os.path.join(PATH, "data"), suffix='cif')
f = bf.merge()
os.chdir(PATH)
data = [Structure.from_file(i) for i in f[:10]]
ce = CheckElements.from_pymatgen_structures()
checked_data = ce.check(data)
tmps = AtomTableMap(search_tp="name")
gt = CrystalGraph(n_jobs=2, atom_converter=tmps)
in_data = gt.transform(checked_data, state_attributes=None)
def test_something(self):
ce = CheckElements.from_list(check_method="name", grouped=False)
res = ce.check(["Na", "Al", "Ta"])
self.assertEqual(res, ['Na', 'Al', 'Ta'])
def test_something2(self):
ce = CheckElements.from_list(check_method="name", grouped=True)
res = ce.check([["Na", "Al"], ["Na", "Ta"]])
self.assertEqual(res, [['Na', 'Al'], ['Na', 'Ta']])