black test_recover_pyscf.py

tests/unit/test_recover_pyscf.py

@@ -4,38 +4,41 @@
 import numpy as np
 import os
 
+
 def test_molecule():
     chkname = "test_recover_pyscf.chk"
     mol = pyscf.gto.M(atom="He 0. 0. 0.", basis="bfd_vdz", ecp="bfd", unit="bohr")
     for scf in [pyscf.scf.rhf.RHF, pyscf.scf.uhf.UHF]:
         if os.path.isfile(chkname):
-            os.remove(chkname) 
+            os.remove(chkname)
         mf = scf(mol)
-        mf.chkfile=chkname
+        mf.chkfile = chkname
         mf.kernel()
         mol2, mf2 = pyqmc.recover_pyscf(chkname)
         print(type(mf2), scf)
-        assert isinstance(mf2,scf)
+        assert isinstance(mf2, scf)
 
 
 def test_pbc():
     chkname = "test_recover_pyscf.chk"
     mol = pyscf.pbc.gto.M(
         atom="H 0. 0. 0.; H 1. 1. 1.",
-        basis="gth-szv", pseudo='gth-pade', unit="bohr",
+        basis="gth-szv",
+        pseudo="gth-pade",
+        unit="bohr",
         a=(np.ones((3, 3)) - np.eye(3)) * 4,
     )
     for scf in [pyscf.pbc.scf.khf.KRHF, pyscf.pbc.scf.kuhf.KUHF]:
         if os.path.isfile(chkname):
-            os.remove(chkname) 
-        mf = scf(mol, mol.make_kpts((2,1,1)))
-        mf.chkfile=chkname
+            os.remove(chkname)
+        mf = scf(mol, mol.make_kpts((2, 1, 1)))
+        mf.chkfile = chkname
         mf.kernel()
         mol2, mf2 = pyqmc.recover_pyscf(chkname)
         print(type(mf2), scf)
-        assert isinstance(mf2,scf)
+        assert isinstance(mf2, scf)
 
 
-if __name__=="__main__":
+if __name__ == "__main__":
     test_molecule()
-    test_pbc()
+    test_pbc()