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[Ponicode] Docstrings created #4

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6 changes: 6 additions & 0 deletions tests/io/orca/inpgen/test_multxyz.py
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Original file line number Diff line number Diff line change
Expand Up @@ -49,5 +49,11 @@ def test_multxyz_num(mult_xyz):


def test_multxyz_struct(exp_inpgen):
"""
Multiply the values in the inpgen dictionary.

Args:
exp_inpgen: write your description
"""
waex.cookies.gen_base(f"{exp_inpgen}")
pass
54 changes: 54 additions & 0 deletions tests/io/orca/inpgen/test_orcainpgen.py
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Expand Up @@ -34,6 +34,12 @@ def prep_inpgen(tmpdir_factory):


def test_keywords(datadir):
"""
Test that ymlt has the same keywords as expected

Args:
datadir: write your description
"""
ymlt = waio.inp.inpGenerator(datadir / "orcaBlockKey.yml")
string = f"""
! NUMGRAD
Expand All @@ -48,6 +54,12 @@ def test_keywords(datadir):


def test_blocks(datadir):
"""
Test that ymlt. blocks matches expected blocks

Args:
datadir: write your description
"""
ymlt = waio.inp.inpGenerator(datadir / "orcaBlockKey.yml")
string = """
%method
Expand All @@ -70,6 +82,12 @@ def test_blocks(datadir):


def test_geom_constraint(prep_inpgen):
"""
Test that yaml file has the expected geometry lines

Args:
prep_inpgen: write your description
"""
string = f"""
%geom
Scan
Expand Down Expand Up @@ -101,6 +119,12 @@ def test_geom_constraint(prep_inpgen):


def test_geom_scaniter(prep_inpgen):
"""
Test that yaml file has the expected geometry lines

Args:
prep_inpgen: write your description
"""
string = f"""
%geom
Scan
Expand Down Expand Up @@ -129,6 +153,12 @@ def test_geom_scaniter(prep_inpgen):


def test_geom_maxiter(prep_inpgen):
"""
Test that yaml file has maxiter geometry lines

Args:
prep_inpgen: write your description
"""
string = f"""
%geom
maxiter = 300
Expand All @@ -147,20 +177,44 @@ def test_geom_maxiter(prep_inpgen):


def test_brokensym(prep_inpgen):
"""
Test broken symtabs.

Args:
prep_inpgen: write your description
"""
waex.cookies.gen_base(f"{prep_inpgen}/expbrsym.yml")
pass


def test_nobrsym(prep_inpgen):
"""
This test is a little lame but it s not a good idea to use this.

Args:
prep_inpgen: write your description
"""
waex.cookies.gen_base(f"{prep_inpgen}/nbrsym.yml")
pass


def test_viz(datadir):
"""
Test that the Viz file is properly formatted.

Args:
datadir: write your description
"""
pass


def test_geom_scans(datadir):
"""
Test that ymlt. geomlines matches the expected geometry lines.

Args:
datadir: write your description
"""
ymlt = waio.inp.inpGenerator(datadir / "orcaGeom.yml")
string = f"""
%geom
Expand Down
96 changes: 96 additions & 0 deletions tests/io/orca/singles/test_sp.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,12 +19,24 @@


def test_orca_get_sp_e(datadir):
"""
Test that the orca - Vis functionality works correctly.

Args:
datadir: 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 that the runinfo object is a dict of orca run information.

Args:
datadir: 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 == {
Expand All @@ -43,20 +55,38 @@ def test_orca_runinfo(datadir):


def test_orca_mdci_e_bounds(datadir):
"""
Test that a single energy surface with a lower bound is within the range of the DCI.

Args:
datadir: 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):
"""
Test that an error is raised when using Orca.

Args:
datadir: 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):
"""
Test that an orca energie is empty.

Args:
datadir: write your description
"""
warnings.filterwarnings("ignore")
sEnerg = waio.orca.orcaVis(ofile=datadir / "orca_uhf.out")
with pytest.raises(ValueError):
Expand Down Expand Up @@ -203,6 +233,12 @@ def test_orca_mdci_e_mtrip_yvals(datadir):


def test_mult_energy_surf(datadir):
"""
Mult the single energy surface with multiple energy surfaces.

Args:
datadir: 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")
Expand All @@ -214,6 +250,12 @@ def test_mult_energy_surf(datadir):


def test_mult_energy_surf_subset(datadir):
"""
Subset of the energies in a sub - set.

Args:
datadir: 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
Expand All @@ -223,6 +265,12 @@ def test_mult_energy_surf_subset(datadir):


def test_mult_energy_surf_single(datadir):
"""
Multiplier of energy surfaces with single energy surfaces

Args:
datadir: 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")
Expand All @@ -238,6 +286,12 @@ def test_mult_energy_surf_single(datadir):


def test_orca_single_chargepop(datadir):
"""
Test the orca - vis single - population analysis.

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
sdat = spop.single_population_analysis()
assert sdat.shape == (4, 5)
Expand All @@ -249,6 +303,12 @@ def test_orca_single_chargepop(datadir):


def test_orca_single_fullpop(datadir):
"""
Test for orca - single fullpopulation analysis.

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "orca_uhf.out")
sdat = spop.single_population_analysis()
assert sdat.shape == (2, 6)
Expand All @@ -261,6 +321,12 @@ def test_orca_single_fullpop(datadir):


def test_orca_nstep_pop(datadir):
"""
Test the orca - vis single population analysis.

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "ch3f_3ang_b3lyp.out")
popdat = spop.single_population_analysis()
assert popdat.step.max() == 2
Expand All @@ -276,6 +342,12 @@ def test_orca_nstep_pop(datadir):


def test_orca_mult_chargepop(datadir):
"""
Test the multi - population analysis of the orca - vis data.

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "orca_qcisdt.out")
sdat = spop.mult_population_analysis()
assert sdat.shape == (8, 10)
Expand All @@ -284,6 +356,12 @@ def test_orca_mult_chargepop(datadir):


def test_orca_mult_fullpop(datadir):
"""
Variant of orca. orcaVis. mult_population_analysis.

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "orca_uhf.out")
sdat = spop.mult_population_analysis()
assert sdat.shape == (4, 11)
Expand All @@ -298,6 +376,12 @@ def test_orca_mult_fullpop(datadir):


def test_orca_irspec(datadir):
"""
Test the IR spec of the orca - Vis dataset.

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "b3lyp_6311g88_h2o.out")
sdat = spop.ir_spec()
assert sdat.shape == (3, 11)
Expand All @@ -316,6 +400,12 @@ def test_orca_irspec(datadir):


def test_orca_vpt2(datadir):
"""
Test the vpt2 transitions of orca via waio. orcaVis

Args:
datadir: write your description
"""
spop = waio.orca.orcaVis(ofile=datadir / "orcaVPT2.out")
sdat = spop.vpt2_transitions()
assert sdat.shape == (3, 9)
Expand Down Expand Up @@ -348,6 +438,12 @@ def test_orca_vpt2(datadir):


def test_calc_htst(datadir):
"""
Calculate the HST using the orca library.

Args:
datadir: 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")
Expand Down
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