update unittest

dpdata/pymatgen/structure.py

@@ -1,26 +1,24 @@
 import numpy as np
 
 try:
-    from pymatgen.core import Structure
+    from pymatgen.core import Structure # noqa: F401
 except ImportError:
     pass
 
 
-def from_system_data(structure):
+def from_system_data(structure) -> dict:
     symbols = [site.species_string for site in structure]
     atom_names = list(structure.symbol_set)
     atom_numbs = [symbols.count(symbol) for symbol in atom_names]
     atom_types = np.array([atom_names.index(symbol) for symbol in symbols]).astype(int)
     coords = structure.cart_coords
     cells = structure.lattice.matrix
-    nopbc = not np.any(structure.pbc)
 
     info_dict = {
         "atom_names": atom_names,
         "atom_numbs": atom_numbs,
         "atom_types": atom_types,
         "coords": np.array([coords]),
-        "cells": np.array([cells]),
-        "nopbc": nopbc,
+        "cells": np.array([cells])
     }
     return info_dict

tests/test_from_pymatgen.py

@@ -13,7 +13,7 @@
 
 
 @unittest.skipIf(not exist_module, "skip pymatgen")
-class TestFormPytmatgen(unittest.TestCase, CompSys, IsPBC):
+class TestFormPytmatgen(unittest.TestCase, CompSys):
     def setUp(self):
         structure = Structure.from_file(os.path.join("poscars", "POSCAR.P42nmc"))
         self.system_1 = dpdata.System(structure, fmt="pymatgen/structure")

tests/test_to_pymatgen.py

@@ -19,7 +19,7 @@ def setUp(self):
         system_1.from_lammps_lmp(
             os.path.join("poscars", "conf.lmp"), type_map=["O", "H"]
         )
-        system_1.to_pymatgen_structure()[0].to("tmp.POSCAR", "poscar")
+        system_1.to_pymatgen_structure()[0].to(filename="tmp.POSCAR", fmt="poscar")
         self.system_1 = system_1
         self.system_2 = dpdata.System("tmp.POSCAR")
         self.places = 6