'Refactored by Sourcery'

tests/io/orca/singles/test_sp.py

@@ -22,7 +22,6 @@
 def test_orca_get_sp_e(datadir):
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     np.testing.assert_almost_equal(sEnerg.fin_sp_e.m, -1.01010039)
-    pass
 
 
 def test_orca_runinfo(datadir):
@@ -35,7 +34,6 @@ def test_orca_runinfo(datadir):
         "theory": "QCISD",
         "slug": "H2_test",
     }
-    pass
 
 
 ##########################
@@ -47,14 +45,12 @@ def test_orca_mdci_e_bounds(datadir):
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     with pytest.raises(ValueError):
         sEnerg.single_energy_surface(npoints=34)
-    pass
 
 
 def test_orca_energ_error(datadir):
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     with pytest.raises(NotImplementedError):
         sEnerg.single_energy_surface(etype="Squid")
-    pass
 
 
 def test_orca_energ_empty(datadir):
@@ -64,7 +60,6 @@ def test_orca_energ_empty(datadir):
         sEnerg.single_energy_surface("MDCI", 33)
     with pytest.raises(ValueError):
         sEnerg.single_energy_surface("MDCI w/o Triples")
-    pass
 
 
 def test_orca_mdci_e_xvals(datadir):
@@ -76,7 +71,6 @@ def test_orca_mdci_e_xvals(datadir):
         blength,
         np.linspace(0.4, 2, 33),
     )
-    pass
 
 
 def test_orca_mdci_e_yvals(datadir):
@@ -125,7 +119,6 @@ def test_orca_mdci_e_yvals(datadir):
         energy,
         exp_e,
     )
-    pass
 
 
 def test_orca_mdci_e_mtrip_xvals(datadir):
@@ -137,7 +130,6 @@ def test_orca_mdci_e_mtrip_xvals(datadir):
         blength,
         np.linspace(0.4, 2, 33),
     )
-    pass
 
 
 def test_orca_mdci_e_mtrip_energy_evals(datadir):
@@ -146,7 +138,6 @@ def test_orca_mdci_e_mtrip_energy_evals(datadir):
     eDat = sEnerg.single_energy_surface(npoints=33)
     eDat1 = sEnerg.single_energy_surface()
     pd.testing.assert_frame_equal(eDat, eDat1)
-    pass
 
 
 def test_orca_mdci_e_mtrip_yvals(datadir):
@@ -195,7 +186,6 @@ def test_orca_mdci_e_mtrip_yvals(datadir):
         energy,
         exp_e,
     )
-    pass
 
 
 ############################
@@ -211,7 +201,6 @@ def test_mult_energy_surf(datadir):
     pd.testing.assert_frame_equal(eDat, eDatAll[["bond_length", "MDCI w/o Triples"]])
     pd.testing.assert_frame_equal(eDatMDCI, eDatAll[["bond_length", "MDCI"]])
     assert len(eDatAll) == len(eDat)
-    pass
 
 
 def test_mult_energy_surf_subset(datadir):
@@ -220,7 +209,6 @@ def test_mult_energy_surf_subset(datadir):
     assert "Actual Energy" not in eDatAll.columns
     assert "MDCI" in eDatAll.columns
     assert "SCF Energy" in eDatAll.columns
-    pass
 
 
 def test_mult_energy_surf_single(datadir):
@@ -230,7 +218,6 @@ def test_mult_energy_surf_single(datadir):
     pd.testing.assert_frame_equal(eDatMDCI, eDatSingleL.loc[:, ["bond_length", "MDCI"]])
     eDatSingle = sEnerg.mult_energy_surface(etype="MDCI")
     pd.testing.assert_frame_equal(eDatMDCI, eDatSingle.loc[:, ["bond_length", "MDCI"]])
-    pass
 
 
 ##############################
@@ -246,7 +233,6 @@ def test_orca_single_chargepop(datadir):
     sdat2 = spop.single_population_analysis("Loewdin")
     assert sdat2.shape == (4, 5)
     np.testing.assert_equal(sdat2.pcharge.to_numpy(), np.zeros(4))
-    pass
 
 
 def test_orca_single_fullpop(datadir):
@@ -258,7 +244,6 @@ def test_orca_single_fullpop(datadir):
     sdat2 = spop.single_population_analysis("Loewdin")
     assert sdat2.shape == (2, 6)
     np.testing.assert_equal(sdat2.pcharge.to_numpy(), np.zeros(2))
-    pass
 
 
 def test_orca_nstep_pop(datadir):
@@ -268,7 +253,6 @@ def test_orca_nstep_pop(datadir):
     assert (popdat >> si.filter(_.step == 1)).shape == (
         popdat >> si.filter(_.step == 2)
     ).shape
-    pass
 
 
 ################################
@@ -281,7 +265,6 @@ def test_orca_mult_chargepop(datadir):
     sdat = spop.mult_population_analysis()
     assert sdat.shape == (8, 10)
     np.testing.assert_equal(sdat.pcharge.to_numpy(), np.zeros(8))
-    pass
 
 
 def test_orca_mult_fullpop(datadir):
@@ -290,7 +273,6 @@ def test_orca_mult_fullpop(datadir):
     assert sdat.shape == (4, 11)
     np.testing.assert_equal(sdat.pcharge.to_numpy(), np.zeros(4))
     np.testing.assert_equal(sdat.pspin.to_numpy(), np.zeros(4))
-    pass
 
 
 ###############
@@ -308,7 +290,6 @@ def test_orca_irspec(datadir):
         sdat.freq.pint.m.to_numpy(), np.array([1639.47, 3807.28, 3903.73])
     )
     np.testing.assert_equal(sdat.Mode.to_numpy(), np.array([6, 7, 8]))
-    pass
 
 
 ######################
@@ -326,7 +307,6 @@ def test_orca_vpt2(datadir):
         sdat.harmonic_freq.pint.m.to_numpy(), np.array([1638.78, 3808.09, 3904.51])
     )
     np.testing.assert_equal(sdat.Mode.to_numpy(), np.array([1, 2, 3]))
-    pass
 
 
 #########################
@@ -360,4 +340,3 @@ def test_calc_htst(datadir):
     assert kf.u == "1/second"
     np.testing.assert_almost_equal(kf.m, 2.80583587e-07)
     np.testing.assert_almost_equal(kb.m, 3.31522447e-29)
-    pass

tests/io/orca/test_io.py

@@ -92,7 +92,6 @@ def test_get_final_sp_energy(datadir):
             dtype=object,
         ),
     )
-    pass
 
 
 ##############################
@@ -121,15 +120,13 @@ def test_get_energy_surface_shape(datadir):
     assert len(edat[edat.isin(["3-21G"]).any(axis=1)]) == 3 * 33  #: 3 levels of theory
     assert len(edat[edat.isin(["UHF"]).any(axis=1)]) == 9 * 33  #: 9 basis sets
     assert edat.shape == (891, 8)  #: Rows = basis (9) * theory (3) * npoints (33)
-    pass
 
 
 @pytest.mark.filterwarnings("ignore::UserWarning")
 def test_get_energy_surface_empty(datadir):
     expt = waio.orca.orcaExp(expfolder=datadir / "h2")
     with pytest.raises(ValueError):
         expt.get_energy_surface(etype=["MDCI", "Actual Energy"])
-    pass
 
 
 def test_get_energy_surface_shape_more(datadir):
@@ -159,7 +156,6 @@ def test_get_energy_surface_shape_more(datadir):
         edat.theory.value_counts().to_numpy(),
         np.repeat(33, 5),
     )
-    pass
 
 
 #######################
@@ -193,7 +189,6 @@ def test_get_pop(datadir):
         popdat.theory.value_counts().to_numpy(),
         np.array([60, 50, 40]),
     )
-    pass
 
 
 ###############
@@ -207,7 +202,6 @@ def test_get_ir_freq(datadir):
     vdat = expt.get_ir_spec()
     assert vdat.shape == (63, 11)
     assert (vdat >> si.filter(_.slug == "O1H2_h2o")).shape == (9, 11)
-    pass
 
 
 ######################
@@ -220,4 +214,3 @@ def test_vpt2_transitions(datadir):
     expt = waio.orca.orcaExp(expfolder=datadir / "vpt2_h2o", order_theory=oth)
     vdat = expt.get_vpt2_transitions()
     assert vdat.shape == (9, 9)
-    pass

wailord/_utils.py

@@ -38,13 +38,12 @@ def __init__(self, *args, **kwargs):
                 self[key] = DotDict(self[key])
 
     def __getitem__(self, key):
-        if isinstance(key, str):
-            try:
-                return super().__getitem__(key)
-            except KeyError:
-                raise MissingVariableError(f"No such variable '{key}' exists") from None
-        else:
+        if not isinstance(key, str):
             raise TypeError("Key must be a string")
+        try:
+            return super().__getitem__(key)
+        except KeyError:
+            raise MissingVariableError(f"No such variable '{key}' exists") from None
 
     def __setitem__(self, key, value):
         if isinstance(value, dict) and not isinstance(value, DotDict):

wailord/exp/cookies.py

@@ -12,11 +12,7 @@
 
 def gen_base(filen=None, /, template="basicExperiment", *, absolute=False):
     """Generate a base template"""
-    if absolute:
-        template = str(template)
-    else:
-        template = str(TEMPLATE_DIR / template)
-
+    template = str(template) if absolute else str(TEMPLATE_DIR / template)
     if filen is not None:
         with open(filen, "r") as ymlfile:
             config = yaml.safe_load(ymlfile)