Final simple fixes ruff (#41)

These are the final trivial manual fixes resulting from ruff check. All the 40 remaining ones require more attention.
troyvvgroup · Dec 4, 2024 · b341f0e · b341f0e
1 parent f71bcea
commit b341f0e
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Showing 4 changed files with 7 additions and 7 deletions.
diff --git a/example/molbe_ppp.py b/example/molbe_ppp.py
@@ -35,7 +35,7 @@
 fobj = fragpart(be_type="be2", mol=mol, valence_basis="sto-3g", frozen_core=True)
 
 # Initialize BE
-mybe = BE(mg, fobj, lo_method="iao")
+mybe = BE(mf, fobj, lo_method="iao")
 
 # Density matching with CCSD as local solver
 mybe.optimize(solver="CCSD")
diff --git a/src/quemb/__init__.py b/src/quemb/__init__.py
@@ -1,3 +1,3 @@
-import quemb.kbe
-import quemb.molbe
-import quemb.shared
+from quemb import kbe, molbe, shared
+
+__all__ = ["kbe", "molbe", "shared"]
diff --git a/tests/molbe_octane_get_rdms_test.py b/tests/molbe_octane_get_rdms_test.py
@@ -58,11 +58,11 @@ def test_rdm():
     # Perform BE density matching.
     mybe.optimize(solver="CCSD", nproc=1, ompnum=1)
 
-    rdm1_ao, rdm2_ao = mybe.rdm1_fullbasis(return_ao=True)
+    rdm1_ao, rdm2_ao = mybe.rdm1_fullbasis(return_ao=True)  # noqa: F841
 
     assert np.isclose(mybe.ebe_tot, -310.3311676424482)
 
-    rdm1, rdm2 = mybe.compute_energy_full(approx_cumulant=True, return_rdm=True)
+    rdm1, rdm2 = mybe.compute_energy_full(approx_cumulant=True, return_rdm=True)  # noqa: F841
 
     assert np.isclose(mybe.ebe_tot, -310.3311676424482)
 

diff --git a/tests/molbe_oneshot_rbe_qmmm-fromchk_test.py b/tests/molbe_oneshot_rbe_qmmm-fromchk_test.py
@@ -32,7 +32,7 @@ def test_rbe_qmmm_fromchk():
 
     # returns BE energy with CCSD solver from RHF reference,
     # using checkfile from converged RHF
-    be_energy = be2puffin(
+    be_energy = be2puffin(  # noqa: F841
         structure,  # the QM region XYZ geometry
         "sto-3g",  # the chosen basis set
         pts_and_charges=[coords, charges],  # the loaded hamiltonian