[ponicode-pull-request] Ponicode wrote new docstrings!

tests/io/orca/inpgen/test_multxyz.py

@@ -49,5 +49,11 @@ def test_multxyz_num(mult_xyz):
 
 
 def test_multxyz_struct(exp_inpgen):
+    """
+    Generate struct struct struct struct struct.
+
+    Args:
+        exp_inpgen: (todo): write your description
+    """
     waex.cookies.gen_base(f"{exp_inpgen}")
     pass

tests/io/orca/inpgen/test_orcainpgen.py

@@ -34,6 +34,12 @@ def prep_inpgen(tmpdir_factory):
 
 
 def test_keywords(datadir):
+    """
+    Parse a yaml file.
+
+    Args:
+        datadir: (str): write your description
+    """
     ymlt = waio.inp.inpGenerator(datadir / "orcaBlockKey.yml")
     string = f"""
     ! NUMGRAD
@@ -48,6 +54,12 @@ def test_keywords(datadir):
 
 
 def test_blocks(datadir):
+    """
+    Parse the yaml text
+
+    Args:
+        datadir: (str): write your description
+    """
     ymlt = waio.inp.inpGenerator(datadir / "orcaBlockKey.yml")
     string = """
     %method
@@ -70,6 +82,12 @@ def test_blocks(datadir):
 
 
 def test_geom_constraint(prep_inpgen):
+    """
+    Test if geomagnetic geomagnetic geom
+
+    Args:
+        prep_inpgen: (bool): write your description
+    """
     string = f"""
     %geom
       Scan
@@ -101,6 +119,12 @@ def test_geom_constraint(prep_inpgen):
 
 
 def test_geom_scaniter(prep_inpgen):
+    """
+    Parse geomagnetic geomagnetic file. geom
+
+    Args:
+        prep_inpgen: (todo): write your description
+    """
     string = f"""
     %geom
       Scan
@@ -129,6 +153,12 @@ def test_geom_scaniter(prep_inpgen):
 
 
 def test_geom_maxiter(prep_inpgen):
+    """
+    Parse a geom file and - like object.
+
+    Args:
+        prep_inpgen: (todo): write your description
+    """
     string = f"""
     %geom
       maxiter = 300
@@ -147,20 +177,44 @@ def test_geom_maxiter(prep_inpgen):
 
 
 def test_brokensym(prep_inpgen):
+    """
+    Generate all brokens.
+
+    Args:
+        prep_inpgen: (todo): write your description
+    """
     waex.cookies.gen_base(f"{prep_inpgen}/expbrsym.yml")
     pass
 
 
 def test_nobrsym(prep_inpgen):
+    """
+    Èi̇·åıĸæńįģä¸ĭ¶æģ
+
+    Args:
+        prep_inpgen: (bool): write your description
+    """
     waex.cookies.gen_base(f"{prep_inpgen}/nbrsym.yml")
     pass
 
 
 def test_viz(datadir):
+    """
+    Test if the given datadir exists.
+
+    Args:
+        datadir: (str): write your description
+    """
     pass
 
 
 def test_geom_scans(datadir):
+    """
+    Parse geom
+
+    Args:
+        datadir: (str): write your description
+    """
     ymlt = waio.inp.inpGenerator(datadir / "orcaGeom.yml")
     string = f"""
     %geom

tests/io/orca/singles/test_sp.py

@@ -19,12 +19,24 @@
 
 
 def test_orca_get_sp_e(datadir):
+    """
+    R calculate eigenvalue of the eigenvalue isca.
+
+    Args:
+        datadir: (str): write your description
+    """
     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):
+    """
+    Test run information.
+
+    Args:
+        datadir: (str): write your description
+    """
     se = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     se.runinfo = waio.orca.getRunInfo(Path("H2_test/QCISD/spin_01/ENERGY/3-21G/"))
     assert se.runinfo == {
@@ -43,20 +55,38 @@ def test_orca_runinfo(datadir):
 
 
 def test_orca_mdci_e_bounds(datadir):
+    """
+    Calculate the surface energy.
+
+    Args:
+        datadir: (str): write your description
+    """
     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):
+    """
+    Calculate surface surface surface and surface surface.
+
+    Args:
+        datadir: (str): write your description
+    """
     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):
+    """
+    R calculate surface surface surface surface.
+
+    Args:
+        datadir: (str): write your description
+    """
     warnings.filterwarnings("ignore")
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_uhf.out")
     with pytest.raises(ValueError):
@@ -203,6 +233,12 @@ def test_orca_mdci_e_mtrip_yvals(datadir):
 
 
 def test_mult_energy_surf(datadir):
+    """
+    Calculate the energy of the surface energy of the energy.
+
+    Args:
+        datadir: (str): write your description
+    """
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     eDat = sEnerg.single_energy_surface("MDCI w/o Triples", 33)
     eDatMDCI = sEnerg.single_energy_surface("MDCI")
@@ -214,6 +250,12 @@ def test_mult_energy_surf(datadir):
 
 
 def test_mult_energy_surf_subset(datadir):
+    """
+    Determine the energy of the energy of - energy.
+
+    Args:
+        datadir: (str): write your description
+    """
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     eDatAll = sEnerg.mult_energy_surface(etype=["MDCI", "SCF Energy"])
     assert "Actual Energy" not in eDatAll.columns
@@ -223,6 +265,12 @@ def test_mult_energy_surf_subset(datadir):
 
 
 def test_mult_energy_surf_single(datadir):
+    """
+    R calculate energy of the energy energy of - energy.
+
+    Args:
+        datadir: (str): write your description
+    """
     sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     eDatSingleL = sEnerg.mult_energy_surface(etype=["MDCI"])
     eDatMDCI = sEnerg.single_energy_surface("MDCI")
@@ -238,6 +286,12 @@ def test_mult_energy_surf_single(datadir):
 
 
 def test_orca_single_chargepop(datadir):
+    """
+    Test whether the mass isca or not.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     sdat = spop.single_population_analysis()
     assert sdat.shape == (4, 5)
@@ -249,6 +303,12 @@ def test_orca_single_chargepop(datadir):
 
 
 def test_orca_single_fullpop(datadir):
+    """
+    Perform a single - detector is aca.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "orca_uhf.out")
     sdat = spop.single_population_analysis()
     assert sdat.shape == (2, 6)
@@ -261,6 +321,12 @@ def test_orca_single_fullpop(datadir):
 
 
 def test_orca_nstep_pop(datadir):
+    """
+    Test if nstep nstep.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "ch3f_3ang_b3lyp.out")
     popdat = spop.single_population_analysis()
     assert popdat.step.max() == 2
@@ -276,6 +342,12 @@ def test_orca_nstep_pop(datadir):
 
 
 def test_orca_mult_chargepop(datadir):
+    """
+    Test for mult_orca is aca.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
     sdat = spop.mult_population_analysis()
     assert sdat.shape == (8, 10)
@@ -284,6 +356,12 @@ def test_orca_mult_chargepop(datadir):
 
 
 def test_orca_mult_fullpop(datadir):
+    """
+    Perform a mult_orca is a mult_populationca.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "orca_uhf.out")
     sdat = spop.mult_population_analysis()
     assert sdat.shape == (4, 11)
@@ -298,6 +376,12 @@ def test_orca_mult_fullpop(datadir):
 
 
 def test_orca_irspec(datadir):
+    """
+    Test if theca specca spec is a numpy array.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "b3lyp_6311g88_h2o.out")
     sdat = spop.ir_spec()
     assert sdat.shape == (3, 11)
@@ -316,6 +400,12 @@ def test_orca_irspec(datadir):
 
 
 def test_orca_vpt2(datadir):
+    """
+    Test if vpt2 is a 2d array.
+
+    Args:
+        datadir: (str): write your description
+    """
     spop = waio.orca.orcaVis(ofile=datadir / "orcaVPT2.out")
     sdat = spop.vpt2_transitions()
     assert sdat.shape == (3, 9)
@@ -348,6 +438,12 @@ def test_orca_vpt2(datadir):
 
 
 def test_calc_htst(datadir):
+    """
+    Calculate the irradiance.
+
+    Args:
+        datadir: (str): write your description
+    """
     prod = waio.orca.orcaVis(ofile=datadir / "orcaProduct.out")
     react = waio.orca.orcaVis(ofile=datadir / "orcaReactant.out")
     ts = waio.orca.orcaVis(ofile=datadir / "orcaTS.out")