Move tests to their own folder.

gmatteo · Aug 2, 2023 · 77f89df · 77f89df
1 parent 7c1d780
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Showing 266 changed files with 59 additions and 118 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -97,7 +97,7 @@ jobs:
         # pytest --store-durations --durations-path test_files/.pytest-split-durations
         # and commit the results (requires pip install pytest-split)
         run: |
-          pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path test_files/.pytest-split-durations
+          pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path test_files/.pytest-split-durations tests
       - name: Upload coverage
         uses: actions/upload-artifact@v3
         with:

diff --git a/pymatgen/analysis/chemenv/coordination_environments/tests/__init__.py b/pymatgen/analysis/chemenv/coordination_environments/tests/__init__.py
diff --git a/pymatgen/analysis/chemenv/utils/tests/__init__.py b/pymatgen/analysis/chemenv/utils/tests/__init__.py
diff --git a/pymatgen/io/exciting/tests/__init__.py b/pymatgen/io/exciting/tests/__init__.py
diff --git a/pymatgen/io/qchem/tests/__init__.py b/pymatgen/io/qchem/tests/__init__.py
diff --git a/pymatgen/io/xtb/tests/__init__.py b/pymatgen/io/xtb/tests/__init__.py
diff --git a/pyproject.toml b/pyproject.toml
@@ -79,7 +79,7 @@ isort.split-on-trailing-comma = false
 
 [tool.ruff.per-file-ignores]
 "__init__.py" = ["F401"]
-"*/tests/*" = ["D"]
+"tests/**" = ["D"]
 "tasks.py" = ["D"]
 "pymatgen/analysis/*" = ["D"]
 "pymatgen/vis/*" = ["D"]

diff --git a/pymatgen/alchemy/tests/__init__.py → tests/alchemy/__init__.py b/pymatgen/alchemy/tests/__init__.py → tests/alchemy/__init__.py
diff --git a/pymatgen/alchemy/tests/test_filters.py → tests/alchemy/test_filters.py b/pymatgen/alchemy/tests/test_filters.py → tests/alchemy/test_filters.py
diff --git a/pymatgen/alchemy/tests/test_materials.py → tests/alchemy/test_materials.py b/pymatgen/alchemy/tests/test_materials.py → tests/alchemy/test_materials.py
diff --git a/pymatgen/alchemy/tests/test_transmuters.py → tests/alchemy/test_transmuters.py b/pymatgen/alchemy/tests/test_transmuters.py → tests/alchemy/test_transmuters.py
diff --git a/pymatgen/analysis/tests/PC_65_fragments.json → tests/analysis/PC_65_fragments.json b/pymatgen/analysis/tests/PC_65_fragments.json → tests/analysis/PC_65_fragments.json
diff --git a/pymatgen/analysis/tests/PC_65_principle.json → tests/analysis/PC_65_principle.json b/pymatgen/analysis/tests/PC_65_principle.json → tests/analysis/PC_65_principle.json
diff --git a/...is/chemenv/connectivity/tests/__init__.py → ...analysis/chemenv/connectivity/__init__.py b/...is/chemenv/connectivity/tests/__init__.py → ...analysis/chemenv/connectivity/__init__.py
@@ -1,3 +1,3 @@
-"""Tests"""
+"""Tests."""
 
 from __future__ import annotations
diff --git a/...tivity/tests/test_connected_components.py → ...connectivity/test_connected_components.py b/...tivity/tests/test_connected_components.py → ...connectivity/test_connected_components.py
diff --git a/...nectivity/tests/test_environment_nodes.py → ...nv/connectivity/test_environment_nodes.py b/...nectivity/tests/test_environment_nodes.py → ...nv/connectivity/test_environment_nodes.py
diff --git a/...vity/tests/test_structure_connectivity.py → ...nnectivity/test_structure_connectivity.py b/...vity/tests/test_structure_connectivity.py → ...nnectivity/test_structure_connectivity.py
diff --git a/tests/analysis/chemenv/coordination_environments/__init__.py b/tests/analysis/chemenv/coordination_environments/__init__.py
@@ -0,0 +1 @@
+"""Test package."""
diff --git a/...ronments/tests/test_chemenv_strategies.py → ...n_environments/test_chemenv_strategies.py b/...ronments/tests/test_chemenv_strategies.py → ...n_environments/test_chemenv_strategies.py
diff --git a/...nts/tests/test_coordination_geometries.py → ...ironments/test_coordination_geometries.py b/...nts/tests/test_coordination_geometries.py → ...ironments/test_coordination_geometries.py
diff --git a/...ests/test_coordination_geometry_finder.py → ...ents/test_coordination_geometry_finder.py b/...ests/test_coordination_geometry_finder.py → ...ents/test_coordination_geometry_finder.py
diff --git a/...ion_environments/tests/test_read_write.py → ...rdination_environments/test_read_write.py b/...ion_environments/tests/test_read_write.py → ...rdination_environments/test_read_write.py
diff --git a/...ents/tests/test_structure_environments.py → ...vironments/test_structure_environments.py b/...ents/tests/test_structure_environments.py → ...vironments/test_structure_environments.py
diff --git a/...nation_environments/tests/test_voronoi.py → ...coordination_environments/test_voronoi.py b/...nation_environments/tests/test_voronoi.py → ...coordination_environments/test_voronoi.py
diff --git a/...nation_environments/tests/test_weights.py → ...coordination_environments/test_weights.py b/...nation_environments/tests/test_weights.py → ...coordination_environments/test_weights.py
diff --git a/tests/analysis/chemenv/utils/__init__.py b/tests/analysis/chemenv/utils/__init__.py
@@ -0,0 +1 @@
+"""Test package."""
diff --git a/...hemenv/utils/tests/test_chemenv_config.py → ...ysis/chemenv/utils/test_chemenv_config.py b/...hemenv/utils/tests/test_chemenv_config.py → ...ysis/chemenv/utils/test_chemenv_config.py
diff --git a/...tests/test_coordination_geometry_utils.py → ...utils/test_coordination_geometry_utils.py b/...tests/test_coordination_geometry_utils.py → ...utils/test_coordination_geometry_utils.py
diff --git a/...is/chemenv/utils/tests/test_func_utils.py → ...analysis/chemenv/utils/test_func_utils.py b/...is/chemenv/utils/tests/test_func_utils.py → ...analysis/chemenv/utils/test_func_utils.py
diff --git a/...s/chemenv/utils/tests/test_graph_utils.py → ...nalysis/chemenv/utils/test_graph_utils.py b/...s/chemenv/utils/tests/test_graph_utils.py → ...nalysis/chemenv/utils/test_graph_utils.py
diff --git a/...is/chemenv/utils/tests/test_math_utils.py → ...analysis/chemenv/utils/test_math_utils.py b/...is/chemenv/utils/tests/test_math_utils.py → ...analysis/chemenv/utils/test_math_utils.py
diff --git a/...en/analysis/diffraction/tests/__init__.py → tests/analysis/diffraction/__init__.py b/...en/analysis/diffraction/tests/__init__.py → tests/analysis/diffraction/__init__.py
@@ -1,6 +1,4 @@
-"""
-TODO: Modify module doc.
-"""
+"""TODO: Modify module doc."""
 
 
 from __future__ import annotations

diff --git a/...nalysis/diffraction/tests/test_neutron.py → tests/analysis/diffraction/test_neutron.py b/...nalysis/diffraction/tests/test_neutron.py → tests/analysis/diffraction/test_neutron.py
diff --git a/...en/analysis/diffraction/tests/test_tem.py → tests/analysis/diffraction/test_tem.py b/...en/analysis/diffraction/tests/test_tem.py → tests/analysis/diffraction/test_tem.py
@@ -1,6 +1,4 @@
-"""
-Unit tests for TEM calculator.
-"""
+"""Unit tests for TEM calculator."""
 
 from __future__ import annotations
 

diff --git a/...en/analysis/diffraction/tests/test_xrd.py → tests/analysis/diffraction/test_xrd.py b/...en/analysis/diffraction/tests/test_xrd.py → tests/analysis/diffraction/test_xrd.py
@@ -22,7 +22,7 @@
 
 class XRDCalculatorTest(PymatgenTest):
     def test_type_wavelength(self):
-        """Test TypeError is raised if wavelength is unaccepted type"""
+        """Test TypeError is raised if wavelength is unaccepted type."""
         wavelength = [1.78, 2.78]  # just a list
         with pytest.raises(TypeError) as exc:
             XRDCalculator(wavelength)

diff --git a/...analysis/elasticity/tests/test_elastic.py → tests/analysis/elasticity/test_elastic.py b/...analysis/elasticity/tests/test_elastic.py → tests/analysis/elasticity/test_elastic.py
@@ -389,9 +389,7 @@ def test_energy_density(self):
 
 
 class DiffFitTest(PymatgenTest):
-    """
-    Tests various functions related to diff fitting
-    """
+    """Tests various functions related to diff fitting."""
 
     def setUp(self):
         with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "test_toec_data.json")) as f:

diff --git a/.../analysis/elasticity/tests/test_strain.py → tests/analysis/elasticity/test_strain.py b/.../analysis/elasticity/tests/test_strain.py → tests/analysis/elasticity/test_strain.py
diff --git a/.../analysis/elasticity/tests/test_stress.py → tests/analysis/elasticity/test_stress.py b/.../analysis/elasticity/tests/test_stress.py → tests/analysis/elasticity/test_stress.py
diff --git a/...rroelectricity/tests/test_polarization.py → ...sis/ferroelectricity/test_polarization.py b/...rroelectricity/tests/test_polarization.py → ...sis/ferroelectricity/test_polarization.py
diff --git a/pymatgen/analysis/gb/tests/test_grain.py → tests/analysis/gb/test_grain.py b/pymatgen/analysis/gb/tests/test_grain.py → tests/analysis/gb/test_grain.py
diff --git a/...terfaces/tests/test_coherent_interface.py → ...sis/interfaces/test_coherent_interface.py b/...terfaces/tests/test_coherent_interface.py → ...sis/interfaces/test_coherent_interface.py
diff --git a/...terfaces/tests/test_substrate_analyzer.py → ...sis/interfaces/test_substrate_analyzer.py b/...terfaces/tests/test_substrate_analyzer.py → ...sis/interfaces/test_substrate_analyzer.py
diff --git a/...gen/analysis/interfaces/tests/test_zsl.py → tests/analysis/interfaces/test_zsl.py b/...gen/analysis/interfaces/tests/test_zsl.py → tests/analysis/interfaces/test_zsl.py
diff --git a/...analysis/magnetism/tests/test_analyzer.py → tests/analysis/magnetism/test_analyzer.py b/...analysis/magnetism/tests/test_analyzer.py → tests/analysis/magnetism/test_analyzer.py
diff --git a/...alysis/magnetism/tests/test_heisenberg.py → tests/analysis/magnetism/test_heisenberg.py b/...alysis/magnetism/tests/test_heisenberg.py → tests/analysis/magnetism/test_heisenberg.py
diff --git a/...alysis/magnetism/tests/test_jahnteller.py → tests/analysis/magnetism/test_jahnteller.py b/...alysis/magnetism/tests/test_jahnteller.py → tests/analysis/magnetism/test_jahnteller.py
diff --git a/...n/analysis/tests/neg_EC_40_fragments.json → tests/analysis/neg_EC_40_fragments.json b/...n/analysis/tests/neg_EC_40_fragments.json → tests/analysis/neg_EC_40_fragments.json
diff --git a/...n/analysis/tests/neg_EC_40_principle.json → tests/analysis/neg_EC_40_principle.json b/...n/analysis/tests/neg_EC_40_principle.json → tests/analysis/neg_EC_40_principle.json
diff --git a/...en/analysis/tests/neg_TFSI_fragments.json → tests/analysis/neg_TFSI_fragments.json b/...en/analysis/tests/neg_TFSI_fragments.json → tests/analysis/neg_TFSI_fragments.json
diff --git a/...en/analysis/tests/neg_TFSI_principle.json → tests/analysis/neg_TFSI_principle.json b/...en/analysis/tests/neg_TFSI_principle.json → tests/analysis/neg_TFSI_principle.json
diff --git a/pymatgen/analysis/tests/pc_frag1_mg.json → tests/analysis/pc_frag1_mg.json b/pymatgen/analysis/tests/pc_frag1_mg.json → tests/analysis/pc_frag1_mg.json
diff --git a/pymatgen/analysis/tests/pc_mg.json → tests/analysis/pc_mg.json b/pymatgen/analysis/tests/pc_mg.json → tests/analysis/pc_mg.json
diff --git a/pymatgen/analysis/tests/pd_entries_test.csv → tests/analysis/pd_entries_test.csv b/pymatgen/analysis/tests/pd_entries_test.csv → tests/analysis/pd_entries_test.csv
diff --git a/.../analysis/tests/reaction_entries_test.csv → tests/analysis/reaction_entries_test.csv b/.../analysis/tests/reaction_entries_test.csv → tests/analysis/reaction_entries_test.csv
diff --git a/pymatgen/analysis/solar/tests/__init__.py → tests/analysis/solar/__init__.py b/pymatgen/analysis/solar/tests/__init__.py → tests/analysis/solar/__init__.py
diff --git a/pymatgen/analysis/solar/tests/test_slme.py → tests/analysis/solar/test_slme.py b/pymatgen/analysis/solar/tests/test_slme.py → tests/analysis/solar/test_slme.py
diff --git a/pymatgen/analysis/solar/tests/vasprun.xml → tests/analysis/solar/vasprun.xml b/pymatgen/analysis/solar/tests/vasprun.xml → tests/analysis/solar/vasprun.xml
diff --git a/...on/tests/Ag7P3S11_mp-683910_primitive.cif → ...ediction/Ag7P3S11_mp-683910_primitive.cif b/...on/tests/Ag7P3S11_mp-683910_primitive.cif → ...ediction/Ag7P3S11_mp-683910_primitive.cif
diff --git a/...tructure_prediction/tests/FeN_mp-6988.cif → ...ysis/structure_prediction/FeN_mp-6988.cif b/...tructure_prediction/tests/FeN_mp-6988.cif → ...ysis/structure_prediction/FeN_mp-6988.cif
diff --git a/...is/structure_prediction/tests/__init__.py → ...analysis/structure_prediction/__init__.py b/...is/structure_prediction/tests/__init__.py → ...analysis/structure_prediction/__init__.py
diff --git a/...prediction/tests/test_dopant_predictor.py → ...cture_prediction/test_dopant_predictor.py b/...prediction/tests/test_dopant_predictor.py → ...cture_prediction/test_dopant_predictor.py
diff --git a/...on/tests/test_substitution_probability.py → ...ediction/test_substitution_probability.py b/...on/tests/test_substitution_probability.py → ...ediction/test_substitution_probability.py
@@ -35,7 +35,7 @@ class SubstitutionProbabilityTest(unittest.TestCase):
     def test_full_lambda_table(self):
         """
         This test tests specific values in the data folder. If the
-        json is updated, these tests will have to be as well
+        json is updated, these tests will have to be as well.
         """
         sp = SubstitutionProbability(alpha=-5.0)
         sp1 = Species("Fe", 4)

diff --git a/...ture_prediction/tests/test_substitutor.py → .../structure_prediction/test_substitutor.py b/...ture_prediction/tests/test_substitutor.py → .../structure_prediction/test_substitutor.py
diff --git a/...prediction/tests/test_volume_predictor.py → ...cture_prediction/test_volume_predictor.py b/...prediction/tests/test_volume_predictor.py → ...cture_prediction/test_volume_predictor.py
diff --git a/pymatgen/analysis/tests/surface_samples.json → tests/analysis/surface_samples.json b/pymatgen/analysis/tests/surface_samples.json → tests/analysis/surface_samples.json
diff --git a/pymatgen/analysis/tests/test_adsorption.py → tests/analysis/test_adsorption.py b/pymatgen/analysis/tests/test_adsorption.py → tests/analysis/test_adsorption.py
diff --git a/.../analysis/tests/test_bond_dissociation.py → tests/analysis/test_bond_dissociation.py b/.../analysis/tests/test_bond_dissociation.py → tests/analysis/test_bond_dissociation.py
diff --git a/pymatgen/analysis/tests/test_bond_valence.py → tests/analysis/test_bond_valence.py b/pymatgen/analysis/tests/test_bond_valence.py → tests/analysis/test_bond_valence.py
diff --git a/...en/analysis/tests/test_chempot_diagram.py → tests/analysis/test_chempot_diagram.py b/...en/analysis/tests/test_chempot_diagram.py → tests/analysis/test_chempot_diagram.py
diff --git a/pymatgen/analysis/tests/test_cost.py → tests/analysis/test_cost.py b/pymatgen/analysis/tests/test_cost.py → tests/analysis/test_cost.py
diff --git a/...gen/analysis/tests/test_dimensionality.py → tests/analysis/test_dimensionality.py b/...gen/analysis/tests/test_dimensionality.py → tests/analysis/test_dimensionality.py
diff --git a/pymatgen/analysis/tests/test_disorder.py → tests/analysis/test_disorder.py b/pymatgen/analysis/tests/test_disorder.py → tests/analysis/test_disorder.py
diff --git a/...tgen/analysis/tests/test_energy_models.py → tests/analysis/test_energy_models.py b/...tgen/analysis/tests/test_energy_models.py → tests/analysis/test_energy_models.py
diff --git a/pymatgen/analysis/tests/test_eos.py → tests/analysis/test_eos.py b/pymatgen/analysis/tests/test_eos.py → tests/analysis/test_eos.py
diff --git a/pymatgen/analysis/tests/test_ewald.py → tests/analysis/test_ewald.py b/pymatgen/analysis/tests/test_ewald.py → tests/analysis/test_ewald.py
@@ -119,7 +119,7 @@ def test_init(self):
         assert len(e_min.best_m_list) == 6, "Returned wrong number of permutations"
 
     def test_site(self):
-        """Test that uses an uncharged structure"""
+        """Test that uses an uncharged structure."""
         filepath = os.path.join(PymatgenTest.TEST_FILES_DIR, "POSCAR")
         p = Poscar.from_file(filepath, check_for_POTCAR=False)
         original_s = p.structure

diff --git a/pymatgen/analysis/tests/test_fragmenter.py → tests/analysis/test_fragmenter.py b/pymatgen/analysis/tests/test_fragmenter.py → tests/analysis/test_fragmenter.py
diff --git a/.../analysis/tests/test_functional_groups.py → tests/analysis/test_functional_groups.py b/.../analysis/tests/test_functional_groups.py → tests/analysis/test_functional_groups.py
diff --git a/pymatgen/analysis/tests/test_graphs.py → tests/analysis/test_graphs.py b/pymatgen/analysis/tests/test_graphs.py → tests/analysis/test_graphs.py
diff --git a/pymatgen/analysis/tests/test_hhi.py → tests/analysis/test_hhi.py b/pymatgen/analysis/tests/test_hhi.py → tests/analysis/test_hhi.py
diff --git a/...nalysis/tests/test_interface_reactions.py → tests/analysis/test_interface_reactions.py b/...nalysis/tests/test_interface_reactions.py → tests/analysis/test_interface_reactions.py
diff --git a/pymatgen/analysis/tests/test_local_env.py → tests/analysis/test_local_env.py b/pymatgen/analysis/tests/test_local_env.py → tests/analysis/test_local_env.py
@@ -47,9 +47,7 @@
 
 class ValenceIonicRadiusEvaluatorTest(PymatgenTest):
     def setUp(self):
-        """
-        Setup MgO rocksalt structure for testing Vacancy
-        """
+        """Setup MgO rocksalt structure for testing Vacancy."""
         mgo_latt = [[4.212, 0, 0], [0, 4.212, 0], [0, 0, 4.212]]
         mgo_specie = ["Mg"] * 4 + ["O"] * 4
         mgo_frac_cord = [
@@ -204,7 +202,7 @@ def test_all_at_once(self):
             self.assert_all_close(all_weights, by_one_weights)
 
     def test_Cs2O(self):
-        """A problematic structure in the Materials Project"""
+        """A problematic structure in the Materials Project."""
         strc = Structure(
             [
                 [4.358219, 0.192833, 6.406960],

diff --git a/...n/analysis/tests/test_molecule_matcher.py → tests/analysis/test_molecule_matcher.py b/...n/analysis/tests/test_molecule_matcher.py → tests/analysis/test_molecule_matcher.py
diff --git a/...sts/test_molecule_structure_comparator.py → ...sis/test_molecule_structure_comparator.py b/...sts/test_molecule_structure_comparator.py → ...sis/test_molecule_structure_comparator.py
diff --git a/pymatgen/analysis/tests/test_nmr.py → tests/analysis/test_nmr.py b/pymatgen/analysis/tests/test_nmr.py → tests/analysis/test_nmr.py
diff --git a/pymatgen/analysis/tests/test_path_finder.py → tests/analysis/test_path_finder.py b/pymatgen/analysis/tests/test_path_finder.py → tests/analysis/test_path_finder.py
@@ -17,9 +17,7 @@
 
 
 class PathFinderTest(unittest.TestCase):
-    """
-    Uses Li migration in LiFePO4
-    """
+    """Uses Li migration in LiFePO4."""
 
     def test_image_num(self):
         os.path.dirname(os.path.abspath(__file__))

diff --git a/...tgen/analysis/tests/test_phase_diagram.py → tests/analysis/test_phase_diagram.py b/...tgen/analysis/tests/test_phase_diagram.py → tests/analysis/test_phase_diagram.py
diff --git a/pymatgen/analysis/tests/test_piezo.py → tests/analysis/test_piezo.py b/pymatgen/analysis/tests/test_piezo.py → tests/analysis/test_piezo.py
@@ -1,6 +1,4 @@
-"""
-Test for the piezo tensor class
-"""
+"""Test for the piezo tensor class."""
 from __future__ import annotations
 
 import numpy as np

diff --git a/.../analysis/tests/test_piezo_sensitivity.py → tests/analysis/test_piezo_sensitivity.py b/.../analysis/tests/test_piezo_sensitivity.py → tests/analysis/test_piezo_sensitivity.py
@@ -1,6 +1,4 @@
-"""
-Test for the piezo tensor class
-"""
+"""Test for the piezo tensor class."""
 
 from __future__ import annotations
 

diff --git a/...n/analysis/tests/test_pourbaix_diagram.py → tests/analysis/test_pourbaix_diagram.py b/...n/analysis/tests/test_pourbaix_diagram.py → tests/analysis/test_pourbaix_diagram.py
diff --git a/pymatgen/analysis/tests/test_prototypes.py → tests/analysis/test_prototypes.py b/pymatgen/analysis/tests/test_prototypes.py → tests/analysis/test_prototypes.py
diff --git a/.../tests/test_quasiharmonic_debye_approx.py → ...alysis/test_quasiharmonic_debye_approx.py b/.../tests/test_quasiharmonic_debye_approx.py → ...alysis/test_quasiharmonic_debye_approx.py
diff --git a/...nalysis/tests/test_reaction_calculator.py → tests/analysis/test_reaction_calculator.py b/...nalysis/tests/test_reaction_calculator.py → tests/analysis/test_reaction_calculator.py
diff --git a/...analysis/tests/test_structure_analyzer.py → tests/analysis/test_structure_analyzer.py b/...analysis/tests/test_structure_analyzer.py → tests/analysis/test_structure_analyzer.py
diff --git a/.../analysis/tests/test_structure_matcher.py → tests/analysis/test_structure_matcher.py b/.../analysis/tests/test_structure_matcher.py → tests/analysis/test_structure_matcher.py
@@ -232,7 +232,7 @@ def test_fit(self):
             1) Ensure match
             2) Ensure match after translation and rotations
             3) Ensure no-match after large site translation
-            4) Ensure match after site shuffling
+            4) Ensure match after site shuffling.
         """
         sm = StructureMatcher()
 
@@ -299,14 +299,14 @@ def test_fit(self):
         assert sm_coarse.fit(s2, s1, symmetric=True) is False
 
     def test_oxi(self):
-        """Test oxidation state removal matching"""
+        """Test oxidation state removal matching."""
         sm = StructureMatcher()
         assert not sm.fit(self.oxi_structs[0], self.oxi_structs[1])
         sm = StructureMatcher(comparator=ElementComparator())
         assert sm.fit(self.oxi_structs[0], self.oxi_structs[1])
 
     def test_primitive(self):
-        """Test primitive cell reduction"""
+        """Test primitive cell reduction."""
         sm = StructureMatcher(primitive_cell=True)
         self.struct_list[1].make_supercell([[2, 0, 0], [0, 3, 0], [0, 0, 1]])
         assert sm.fit(self.struct_list[0], self.struct_list[1])
@@ -341,7 +341,7 @@ def test_mix(self):
                 assert len(g) == 1
 
     def test_left_handed_lattice(self):
-        """Ensure Left handed lattices are accepted"""
+        """Ensure Left handed lattices are accepted."""
         sm = StructureMatcher()
         struct = Structure.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "Li3GaPCO7.json"))
         assert sm.fit(struct, struct)

diff --git a/...n/analysis/tests/test_surface_analysis.py → tests/analysis/test_surface_analysis.py b/...n/analysis/tests/test_surface_analysis.py → tests/analysis/test_surface_analysis.py
diff --git a/...n/analysis/tests/test_transition_state.py → tests/analysis/test_transition_state.py b/...n/analysis/tests/test_transition_state.py → tests/analysis/test_transition_state.py
diff --git a/pymatgen/analysis/tests/test_wulff.py → tests/analysis/test_wulff.py b/pymatgen/analysis/tests/test_wulff.py → tests/analysis/test_wulff.py
@@ -87,7 +87,7 @@ def test_get_plotly(self):
     def symm_check(self, ucell, wulff_vertices):
         """
         # Checks if the point group of the Wulff shape matches
-        # the point group of its conventional unit cell
+        # the point group of its conventional unit cell.
 
         Args:
             ucell (str): Unit cell that the Wulff shape is based on.

diff --git a/pymatgen/analysis/tests/test_xps.py → tests/analysis/test_xps.py b/pymatgen/analysis/tests/test_xps.py → tests/analysis/test_xps.py
diff --git a/...analysis/topological/tests/WAVECAR-NonSOC → tests/analysis/topological/WAVECAR-NonSOC b/...analysis/topological/tests/WAVECAR-NonSOC → tests/analysis/topological/WAVECAR-NonSOC
diff --git a/...en/analysis/topological/tests/WAVECAR-SOC → tests/analysis/topological/WAVECAR-SOC b/...en/analysis/topological/tests/WAVECAR-SOC → tests/analysis/topological/WAVECAR-SOC
diff --git a/...alysis/topological/tests/test_spillage.py → tests/analysis/topological/test_spillage.py b/...alysis/topological/tests/test_spillage.py → tests/analysis/topological/test_spillage.py
diff --git a/pymatgen/analysis/xas/tests/__init__.py → tests/analysis/xas/__init__.py b/pymatgen/analysis/xas/tests/__init__.py → tests/analysis/xas/__init__.py
diff --git a/pymatgen/analysis/xas/tests/test_spectrum.py → tests/analysis/xas/test_spectrum.py b/pymatgen/analysis/xas/tests/test_spectrum.py → tests/analysis/xas/test_spectrum.py
diff --git a/pymatgen/apps/battery/tests/__init__.py → tests/apps/battery/__init__.py b/pymatgen/apps/battery/tests/__init__.py → tests/apps/battery/__init__.py
diff --git a/pymatgen/apps/battery/tests/test_analyzer.py → tests/apps/battery/test_analyzer.py b/pymatgen/apps/battery/tests/test_analyzer.py → tests/apps/battery/test_analyzer.py
diff --git a/.../battery/tests/test_conversion_battery.py → ...s/apps/battery/test_conversion_battery.py b/.../battery/tests/test_conversion_battery.py → ...s/apps/battery/test_conversion_battery.py
diff --git a/...s/battery/tests/test_insertion_battery.py → tests/apps/battery/test_insertion_battery.py b/...s/battery/tests/test_insertion_battery.py → tests/apps/battery/test_insertion_battery.py
diff --git a/pymatgen/apps/battery/tests/test_plotter.py → tests/apps/battery/test_plotter.py b/pymatgen/apps/battery/tests/test_plotter.py → tests/apps/battery/test_plotter.py
diff --git a/pymatgen/apps/borg/tests/__init__.py → tests/apps/borg/__init__.py b/pymatgen/apps/borg/tests/__init__.py → tests/apps/borg/__init__.py
diff --git a/pymatgen/apps/borg/tests/test_hive.py → tests/apps/borg/test_hive.py b/pymatgen/apps/borg/tests/test_hive.py → tests/apps/borg/test_hive.py
diff --git a/pymatgen/apps/borg/tests/test_queen.py → tests/apps/borg/test_queen.py b/pymatgen/apps/borg/tests/test_queen.py → tests/apps/borg/test_queen.py
diff --git a/pymatgen/command_line/tests/__init__.py → tests/command_line/__init__.py b/pymatgen/command_line/tests/__init__.py → tests/command_line/__init__.py
diff --git a/...n/command_line/tests/test_bader_caller.py → tests/command_line/test_bader_caller.py b/...n/command_line/tests/test_bader_caller.py → tests/command_line/test_bader_caller.py
diff --git a/...mmand_line/tests/test_chargemol_caller.py → tests/command_line/test_chargemol_caller.py b/...mmand_line/tests/test_chargemol_caller.py → tests/command_line/test_chargemol_caller.py
diff --git a/...command_line/tests/test_critic2_caller.py → tests/command_line/test_critic2_caller.py b/...command_line/tests/test_critic2_caller.py → tests/command_line/test_critic2_caller.py
diff --git a/...command_line/tests/test_enumlib_caller.py → tests/command_line/test_enumlib_caller.py b/...command_line/tests/test_enumlib_caller.py → tests/command_line/test_enumlib_caller.py
diff --git a/...en/command_line/tests/test_gulp_caller.py → tests/command_line/test_gulp_caller.py b/...en/command_line/tests/test_gulp_caller.py → tests/command_line/test_gulp_caller.py
diff --git a/...n/command_line/tests/test_mcsqs_caller.py → tests/command_line/test_mcsqs_caller.py b/...n/command_line/tests/test_mcsqs_caller.py → tests/command_line/test_mcsqs_caller.py
diff --git a/...command_line/tests/test_vampire_caller.py → tests/command_line/test_vampire_caller.py b/...command_line/tests/test_vampire_caller.py → tests/command_line/test_vampire_caller.py
diff --git a/pymatgen/core/tests/__init__.py → tests/core/__init__.py b/pymatgen/core/tests/__init__.py → tests/core/__init__.py
diff --git a/pymatgen/core/tests/slab.cif → tests/core/slab.cif b/pymatgen/core/tests/slab.cif → tests/core/slab.cif
diff --git a/pymatgen/core/tests/test_bonds.py → tests/core/test_bonds.py b/pymatgen/core/tests/test_bonds.py → tests/core/test_bonds.py
diff --git a/pymatgen/core/tests/test_composition.py → tests/core/test_composition.py b/pymatgen/core/tests/test_composition.py → tests/core/test_composition.py
diff --git a/pymatgen/core/tests/test_interface.py → tests/core/test_interface.py b/pymatgen/core/tests/test_interface.py → tests/core/test_interface.py
diff --git a/pymatgen/core/tests/test_ion.py → tests/core/test_ion.py b/pymatgen/core/tests/test_ion.py → tests/core/test_ion.py
diff --git a/pymatgen/core/tests/test_lattice.py → tests/core/test_lattice.py b/pymatgen/core/tests/test_lattice.py → tests/core/test_lattice.py
diff --git a/pymatgen/core/tests/test_libxcfunc.py → tests/core/test_libxcfunc.py b/pymatgen/core/tests/test_libxcfunc.py → tests/core/test_libxcfunc.py
diff --git a/...gen/core/tests/test_molecular_orbitals.py → tests/core/test_molecular_orbitals.py b/...gen/core/tests/test_molecular_orbitals.py → tests/core/test_molecular_orbitals.py
diff --git a/pymatgen/core/tests/test_operations.py → tests/core/test_operations.py b/pymatgen/core/tests/test_operations.py → tests/core/test_operations.py
diff --git a/pymatgen/core/tests/test_periodic_table.py → tests/core/test_periodic_table.py b/pymatgen/core/tests/test_periodic_table.py → tests/core/test_periodic_table.py
diff --git a/pymatgen/core/tests/test_settings.py → tests/core/test_settings.py b/pymatgen/core/tests/test_settings.py → tests/core/test_settings.py
diff --git a/pymatgen/core/tests/test_sites.py → tests/core/test_sites.py b/pymatgen/core/tests/test_sites.py → tests/core/test_sites.py
diff --git a/pymatgen/core/tests/test_spectrum.py → tests/core/test_spectrum.py b/pymatgen/core/tests/test_spectrum.py → tests/core/test_spectrum.py
diff --git a/pymatgen/core/tests/test_structure.py → tests/core/test_structure.py b/pymatgen/core/tests/test_structure.py → tests/core/test_structure.py
diff --git a/pymatgen/core/tests/test_surface.py → tests/core/test_surface.py b/pymatgen/core/tests/test_surface.py → tests/core/test_surface.py
diff --git a/pymatgen/core/tests/test_tensors.py → tests/core/test_tensors.py b/pymatgen/core/tests/test_tensors.py → tests/core/test_tensors.py
diff --git a/pymatgen/core/tests/test_trajectory.py → tests/core/test_trajectory.py b/pymatgen/core/tests/test_trajectory.py → tests/core/test_trajectory.py
diff --git a/pymatgen/core/tests/test_units.py → tests/core/test_units.py b/pymatgen/core/tests/test_units.py → tests/core/test_units.py
diff --git a/pymatgen/core/tests/test_xcfunc.py → tests/core/test_xcfunc.py b/pymatgen/core/tests/test_xcfunc.py → tests/core/test_xcfunc.py
diff --git a/...en/electronic_structure/tests/__init__.py → tests/electronic_structure/__init__.py b/...en/electronic_structure/tests/__init__.py → tests/electronic_structure/__init__.py
diff --git a/...c_structure/tests/complete_cohp_lmto.json → ...ctronic_structure/complete_cohp_lmto.json b/...c_structure/tests/complete_cohp_lmto.json → ...ctronic_structure/complete_cohp_lmto.json
diff --git a/...tructure/tests/complete_cohp_lobster.json → ...onic_structure/complete_cohp_lobster.json b/...tructure/tests/complete_cohp_lobster.json → ...onic_structure/complete_cohp_lobster.json
diff --git a/...ture/tests/complete_cohp_orbitalwise.json → ..._structure/complete_cohp_orbitalwise.json b/...ture/tests/complete_cohp_orbitalwise.json → ..._structure/complete_cohp_orbitalwise.json
diff --git a/...tructure/tests/complete_coop_lobster.json → ...onic_structure/complete_coop_lobster.json b/...tructure/tests/complete_coop_lobster.json → ...onic_structure/complete_coop_lobster.json
diff --git a/...nic_structure/tests/test_bandstructure.py → ...lectronic_structure/test_bandstructure.py b/...nic_structure/tests/test_bandstructure.py → ...lectronic_structure/test_bandstructure.py
diff --git a/...ctronic_structure/tests/test_boltztrap.py → tests/electronic_structure/test_boltztrap.py b/...ctronic_structure/tests/test_boltztrap.py → tests/electronic_structure/test_boltztrap.py
diff --git a/...tronic_structure/tests/test_boltztrap2.py → ...s/electronic_structure/test_boltztrap2.py b/...tronic_structure/tests/test_boltztrap2.py → ...s/electronic_structure/test_boltztrap2.py
diff --git a/...n/electronic_structure/tests/test_cohp.py → tests/electronic_structure/test_cohp.py b/...n/electronic_structure/tests/test_cohp.py → tests/electronic_structure/test_cohp.py
diff --git a/...n/electronic_structure/tests/test_core.py → tests/electronic_structure/test_core.py b/...n/electronic_structure/tests/test_core.py → tests/electronic_structure/test_core.py
diff --git a/...en/electronic_structure/tests/test_dos.py → tests/electronic_structure/test_dos.py b/...en/electronic_structure/tests/test_dos.py → tests/electronic_structure/test_dos.py
diff --git a/...lectronic_structure/tests/test_plotter.py → tests/electronic_structure/test_plotter.py b/...lectronic_structure/tests/test_plotter.py → tests/electronic_structure/test_plotter.py
diff --git a/pymatgen/entries/tests/__init__.py → tests/entries/__init__.py b/pymatgen/entries/tests/__init__.py → tests/entries/__init__.py
diff --git a/pymatgen/entries/tests/test_compatibility.py → tests/entries/test_compatibility.py b/pymatgen/entries/tests/test_compatibility.py → tests/entries/test_compatibility.py
diff --git a/...en/entries/tests/test_computed_entries.py → tests/entries/test_computed_entries.py b/...en/entries/tests/test_computed_entries.py → tests/entries/test_computed_entries.py
diff --git a/...tries/tests/test_correction_calculator.py → tests/entries/test_correction_calculator.py b/...tries/tests/test_correction_calculator.py → tests/entries/test_correction_calculator.py
diff --git a/pymatgen/entries/tests/test_entry_tools.py → tests/entries/test_entry_tools.py b/pymatgen/entries/tests/test_entry_tools.py → tests/entries/test_entry_tools.py
diff --git a/pymatgen/entries/tests/test_exp_entries.py → tests/entries/test_exp_entries.py b/pymatgen/entries/tests/test_exp_entries.py → tests/entries/test_exp_entries.py
diff --git a/pymatgen/entries/tests/test_mixing_scheme.py → tests/entries/test_mixing_scheme.py b/pymatgen/entries/tests/test_mixing_scheme.py → tests/entries/test_mixing_scheme.py
diff --git a/pymatgen/ext/tests/test_cod.py → tests/ext/test_cod.py b/pymatgen/ext/tests/test_cod.py → tests/ext/test_cod.py
diff --git a/pymatgen/ext/tests/test_matproj.py → tests/ext/test_matproj.py b/pymatgen/ext/tests/test_matproj.py → tests/ext/test_matproj.py
diff --git a/pymatgen/ext/tests/test_optimade.py → tests/ext/test_optimade.py b/pymatgen/ext/tests/test_optimade.py → tests/ext/test_optimade.py
diff --git a/pymatgen/io/tests/POSCAR.MnO → tests/io/POSCAR.MnO b/pymatgen/io/tests/POSCAR.MnO → tests/io/POSCAR.MnO
diff --git a/pymatgen/io/abinit/tests/__init__.py → tests/io/__init__.py b/pymatgen/io/abinit/tests/__init__.py → tests/io/__init__.py
diff --git a/pymatgen/io/cp2k/tests/__init__.py → tests/io/abinit/__init__.py b/pymatgen/io/cp2k/tests/__init__.py → tests/io/abinit/__init__.py
diff --git a/pymatgen/io/abinit/tests/test_abiobjects.py → tests/io/abinit/test_abiobjects.py b/pymatgen/io/abinit/tests/test_abiobjects.py → tests/io/abinit/test_abiobjects.py
diff --git a/pymatgen/io/abinit/tests/test_inputs.py → tests/io/abinit/test_inputs.py b/pymatgen/io/abinit/tests/test_inputs.py → tests/io/abinit/test_inputs.py
@@ -24,12 +24,12 @@
 
 
 def abiref_file(filename):
-    """Return absolute path to filename in ~pymatgen/test_files/abinit"""
+    """Return absolute path to filename in ~pymatgen/test_files/abinit."""
     return os.path.join(_test_dir, filename)
 
 
 def abiref_files(*filenames):
-    """Return list of absolute paths to filenames in ~pymatgen/test_files/abinit"""
+    """Return list of absolute paths to filenames in ~pymatgen/test_files/abinit."""
     return [os.path.join(_test_dir, f) for f in filenames]
 
 
@@ -125,7 +125,7 @@ def test_api(self):
         self.serialize_with_pickle(inp, test_eq=False)
 
     def test_input_errors(self):
-        """Testing typical BasicAbinitInput Error"""
+        """Testing typical BasicAbinitInput Error."""
         si_structure = Structure.from_file(abiref_file("si.cif"))
 
         # Ambiguous list of pseudos.
@@ -256,7 +256,7 @@ def test_api(self):
 
 class ShiftModeTest(PymatgenTest):
     def test_shiftmode(self):
-        """Testing shiftmode"""
+        """Testing shiftmode."""
         gamma = ShiftMode.GammaCentered
         assert ShiftMode.from_object("G") == gamma
         assert ShiftMode.from_object(gamma) == gamma

diff --git a/pymatgen/io/abinit/tests/test_netcdf.py → tests/io/abinit/test_netcdf.py b/pymatgen/io/abinit/tests/test_netcdf.py → tests/io/abinit/test_netcdf.py
diff --git a/pymatgen/io/abinit/tests/test_pseudos.py → tests/io/abinit/test_pseudos.py b/pymatgen/io/abinit/tests/test_pseudos.py → tests/io/abinit/test_pseudos.py
@@ -42,7 +42,7 @@ def setUp(self):
                 setattr(self, attr_name, pseudo)
 
     def test_nc_pseudos(self):
-        """Test norm-conserving pseudopotentials"""
+        """Test norm-conserving pseudopotentials."""
         for symbol, pseudos in self.nc_pseudos.items():
             for pseudo in pseudos:
                 assert repr(pseudo)
@@ -129,9 +129,7 @@ def test_pawxml_pseudos(self):
             assert o.paw_radius == approx(1.4146523028)
 
     def test_oncvpsp_pseudo_sr(self):
-        """
-        Test the ONCVPSP Ge pseudo (scalar relativistic version).
-        """
+        """Test the ONCVPSP Ge pseudo (scalar relativistic version)."""
         ger = Pseudo.from_file(ref_file("ge.oncvpsp"))
         assert repr(ger)
         assert str(ger)
@@ -153,9 +151,7 @@ def test_oncvpsp_pseudo_sr(self):
         self.assert_msonable(ger)
 
     def test_oncvpsp_pseudo_fr(self):
-        """
-        Test the ONCVPSP Pb pseudo (relativistic version with SO).
-        """
+        """Test the ONCVPSP Pb pseudo (relativistic version with SO)."""
         pb = Pseudo.from_file(ref_file("Pb-d-3_r.psp8"))
         repr(pb)
         str(pb)
@@ -176,7 +172,7 @@ def test_oncvpsp_pseudo_fr(self):
 
 class PseudoTableTest(PymatgenTest):
     def test_methods(self):
-        """Test PseudoTable methods"""
+        """Test PseudoTable methods."""
         table = PseudoTable(ref_files("14si.pspnc", "14si.4.hgh", "14-Si.LDA.fhi"))
         assert str(table)
         assert len(table) == 3

diff --git a/pymatgen/io/feff/tests/__init__.py → tests/io/cp2k/__init__.py b/pymatgen/io/feff/tests/__init__.py → tests/io/cp2k/__init__.py
diff --git a/pymatgen/io/cp2k/tests/test_inputs.py → tests/io/cp2k/test_inputs.py b/pymatgen/io/cp2k/tests/test_inputs.py → tests/io/cp2k/test_inputs.py
diff --git a/pymatgen/io/cp2k/tests/test_outputs.py → tests/io/cp2k/test_outputs.py b/pymatgen/io/cp2k/tests/test_outputs.py → tests/io/cp2k/test_outputs.py
@@ -14,7 +14,7 @@ def setUp(self):
         self.out = Cp2kOutput(Path.joinpath(self.TEST_FILES_DIR, "cp2k.out"), auto_load=True)
 
     def test_files(self):
-        """Can find files successfully"""
+        """Can find files successfully."""
         self.out.parse_files()
         assert len(self.out.filenames["PDOS"]) == 1
         assert len(self.out.filenames["PDOS"]) == 1
@@ -24,7 +24,7 @@ def test_files(self):
         assert len(self.out.filenames["g_tensor"]) == 1
 
     def test_run_info(self):
-        """Can extract run info from out file"""
+        """Can extract run info from out file."""
         assert self.out.spin_polarized
         assert self.out.completed
         assert self.out.num_warnings == [[2]]
@@ -33,19 +33,19 @@ def test_run_info(self):
         assert self.out.run_type.upper() == "ENERGY_FORCE"
 
     def energy_force(self):
-        """Can get energy and forces"""
+        """Can get energy and forces."""
         assert self.out.final_energy == -197.40000341992783
         self.assert_all_close(
             self.out.data["forces"][0], [[-0.00000001, -0.00000001, -0.00000001], [0.00000002, 0.00000002, 0.00000002]]
         )
 
     def test_band(self):
-        """Can parse bandstructure files"""
+        """Can parse bandstructure files."""
         assert self.out.band_structure
         assert self.out.band_structure.get_band_gap().get("energy") == 0.27940141999999923
 
     def test_dos(self):
-        """Can parse dos files"""
+        """Can parse dos files."""
         assert self.out.data["pdos"]["Si_1"]["s"]["efermi"] == approx(-6.7370756409404455)
         assert self.out.data["tdos"].energies[0] == approx(-6.781065751604123)
 

diff --git a/pymatgen/io/cp2k/tests/test_sets.py → tests/io/cp2k/test_sets.py b/pymatgen/io/cp2k/tests/test_sets.py → tests/io/cp2k/test_sets.py
diff --git a/tests/io/exciting/__init__.py b/tests/io/exciting/__init__.py
@@ -0,0 +1 @@
+"""Tests for exciting."""
diff --git a/pymatgen/io/exciting/tests/test_inputs.py → tests/io/exciting/test_inputs.py b/pymatgen/io/exciting/tests/test_inputs.py → tests/io/exciting/test_inputs.py
diff --git a/pymatgen/io/lammps/tests/__init__.py → tests/io/feff/__init__.py b/pymatgen/io/lammps/tests/__init__.py → tests/io/feff/__init__.py
diff --git a/pymatgen/io/feff/tests/test_inputs.py → tests/io/feff/test_inputs.py b/pymatgen/io/feff/tests/test_inputs.py → tests/io/feff/test_inputs.py
@@ -72,7 +72,7 @@ def test_absorbing_atom(self):
     def test_single_absorbing_atom(self):
         """
         When there is only one absorbing atom in the structure, it should not appear
-        in the pot_dict to avoid an error
+        in the pot_dict to avoid an error.
         """
         # one Zn+2, 9 triflate, plus water
         xyz = os.path.join(PymatgenTest.TEST_FILES_DIR, "feff_radial_shell.xyz")
@@ -213,7 +213,7 @@ def test_init(self):
     def test_single_absorbing_atom(self):
         """
         When there is only one absorbing atom in the structure, it should not appear
-        in the pot_dict to avoid an error
+        in the pot_dict to avoid an error.
         """
         # one Zn+2, 9 triflate, plus water
         xyz = os.path.join(PymatgenTest.TEST_FILES_DIR, "feff_radial_shell.xyz")

diff --git a/pymatgen/io/feff/tests/test_outputs.py → tests/io/feff/test_outputs.py b/pymatgen/io/feff/tests/test_outputs.py → tests/io/feff/test_outputs.py
diff --git a/pymatgen/io/feff/tests/test_sets.py → tests/io/feff/test_sets.py b/pymatgen/io/feff/tests/test_sets.py → tests/io/feff/test_sets.py
diff --git a/pymatgen/io/lobster/tests/__init__.py → tests/io/lammps/__init__.py b/pymatgen/io/lobster/tests/__init__.py → tests/io/lammps/__init__.py
diff --git a/pymatgen/io/lammps/tests/test_data.py → tests/io/lammps/test_data.py b/pymatgen/io/lammps/tests/test_data.py → tests/io/lammps/test_data.py
diff --git a/pymatgen/io/lammps/tests/test_generators.py → tests/io/lammps/test_generators.py b/pymatgen/io/lammps/tests/test_generators.py → tests/io/lammps/test_generators.py
diff --git a/pymatgen/io/lammps/tests/test_inputs.py → tests/io/lammps/test_inputs.py b/pymatgen/io/lammps/tests/test_inputs.py → tests/io/lammps/test_inputs.py
diff --git a/pymatgen/io/lammps/tests/test_outputs.py → tests/io/lammps/test_outputs.py b/pymatgen/io/lammps/tests/test_outputs.py → tests/io/lammps/test_outputs.py
diff --git a/pymatgen/io/lammps/tests/test_utils.py → tests/io/lammps/test_utils.py b/pymatgen/io/lammps/tests/test_utils.py → tests/io/lammps/test_utils.py
diff --git a/pymatgen/io/tests/__init__.py → tests/io/lobster/__init__.py b/pymatgen/io/tests/__init__.py → tests/io/lobster/__init__.py
diff --git a/pymatgen/io/lobster/tests/test_lobster.py → tests/io/lobster/test_lobster.py b/pymatgen/io/lobster/tests/test_lobster.py → tests/io/lobster/test_lobster.py
diff --git a/pymatgen/io/lobster/tests/test_lobsterenv.py → tests/io/lobster/test_lobsterenv.py b/pymatgen/io/lobster/tests/test_lobsterenv.py → tests/io/lobster/test_lobsterenv.py
diff --git a/tests/io/qchem/__init__.py b/tests/io/qchem/__init__.py
@@ -0,0 +1 @@
+"""This package implements modules test the input and output modules for QChem."""
diff --git a/pymatgen/io/qchem/tests/multi_job.json → tests/io/qchem/multi_job.json b/pymatgen/io/qchem/tests/multi_job.json → tests/io/qchem/multi_job.json
diff --git a/pymatgen/io/qchem/tests/odd.json → tests/io/qchem/odd.json b/pymatgen/io/qchem/tests/odd.json → tests/io/qchem/odd.json
diff --git a/pymatgen/io/qchem/tests/single_job.json → tests/io/qchem/single_job.json b/pymatgen/io/qchem/tests/single_job.json → tests/io/qchem/single_job.json
diff --git a/pymatgen/io/qchem/tests/test_inputs.py → tests/io/qchem/test_inputs.py b/pymatgen/io/qchem/tests/test_inputs.py → tests/io/qchem/test_inputs.py
diff --git a/pymatgen/io/qchem/tests/test_outputs.py → tests/io/qchem/test_outputs.py b/pymatgen/io/qchem/tests/test_outputs.py → tests/io/qchem/test_outputs.py
@@ -250,19 +250,15 @@
 class TestQCOutput(PymatgenTest):
     @staticmethod
     def generate_single_job_dict():
-        """
-        Used to generate test dictionary for single jobs.
-        """
+        """Used to generate test dictionary for single jobs."""
         single_job_dict = {}
         for file in single_job_out_names:
             single_job_dict[file] = QCOutput(os.path.join(PymatgenTest.TEST_FILES_DIR, "molecules", file)).data
         dumpfn(single_job_dict, "single_job.json")
 
     @staticmethod
     def generate_multi_job_dict():
-        """
-        Used to generate test dictionary for multiple jobs.
-        """
+        """Used to generate test dictionary for multiple jobs."""
         multi_job_dict = {}
         for file in multi_job_out_names:
             outputs = QCOutput.multiple_outputs_from_file(

diff --git a/pymatgen/io/qchem/tests/test_ref.qin → tests/io/qchem/test_ref.qin b/pymatgen/io/qchem/tests/test_ref.qin → tests/io/qchem/test_ref.qin
diff --git a/pymatgen/io/qchem/tests/test_ref_vdw.qin → tests/io/qchem/test_ref_vdw.qin b/pymatgen/io/qchem/tests/test_ref_vdw.qin → tests/io/qchem/test_ref_vdw.qin
diff --git a/pymatgen/io/qchem/tests/test_sets.py → tests/io/qchem/test_sets.py b/pymatgen/io/qchem/tests/test_sets.py → tests/io/qchem/test_sets.py
@@ -219,9 +219,7 @@ def test_pcm_write(self):
         os.remove("mol.qin")
 
     def test_isosvp_write(self):
-        """
-        Also tests overwrite_inputs with a RHOISO value
-        """
+        """Also tests overwrite_inputs with a RHOISO value."""
         test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
         dict_set = QChemDictSet(
             molecule=test_molecule,
@@ -298,9 +296,7 @@ def test_smd_write(self):
         os.remove("mol.qin")
 
     def test_cmirs_write(self):
-        """
-        Also tests overwrite_inputs with a RHOISO value
-        """
+        """Also tests overwrite_inputs with a RHOISO value."""
         test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
         dict_set = QChemDictSet(
             molecule=test_molecule,
@@ -392,9 +388,7 @@ def test_custom_smd_write(self):
         os.remove("solvent_data")
 
     def test_solvation_warnings(self):
-        """
-        Tests warnings / errors resulting from nonsensical overwrite_inputs
-        """
+        """Tests warnings / errors resulting from nonsensical overwrite_inputs."""
         test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pcm.qin")).molecule
         with pytest.raises(RuntimeError, match="CMIRS is only parameterized"):
             QChemDictSet(

diff --git a/pymatgen/io/qchem/tests/test_utils.py → tests/io/qchem/test_utils.py b/pymatgen/io/qchem/tests/test_utils.py → tests/io/qchem/test_utils.py
@@ -20,9 +20,7 @@
 
 
 class UtilTest(PymatgenTest):
-    """
-    test utils
-    """
+    """test utils."""
 
     def test_lower_and_check_unique(self):
         d = {"sVp": {"RHOISO": 0.0009}, "jobType": "SP"}

diff --git a/pymatgen/io/tests/test_adf.py → tests/io/test_adf.py b/pymatgen/io/tests/test_adf.py → tests/io/test_adf.py
diff --git a/pymatgen/io/tests/test_ase.py → tests/io/test_ase.py b/pymatgen/io/tests/test_ase.py → tests/io/test_ase.py
diff --git a/pymatgen/io/tests/test_atat.py → tests/io/test_atat.py b/pymatgen/io/tests/test_atat.py → tests/io/test_atat.py
diff --git a/pymatgen/io/tests/test_babel.py → tests/io/test_babel.py b/pymatgen/io/tests/test_babel.py → tests/io/test_babel.py
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		"""This package implements modules test the input and output modules for QChem."""