def setUp(self) -> None:
self.data = pd.read_pickle("data_structure.pkl_pd")
self.data0 = self.data[0]
self.data0_3 = self.data[:3]
self.data0_3 = self.data[:3]
ce = CheckElements.from_pymatgen_structures()
self.data0_checked = ce.check(self.data)[:10]
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)