Migrate tmpdir fixture to new tmp_path (#615)

Author: mattwthompson

openff/evaluator/_tests/test_properties/test_enthalpy.py

@@ -7,7 +7,7 @@
 from openff.toolkit.topology import Topology
 from openff.toolkit.typing.engines.smirnoff import ForceField
 from openff.units import unit
-from openff.utilities.utilities import get_data_dir_path
+from openff.utilities.utilities import get_data_dir_path, temporary_cd
 from openmm.openmm import System as OpenMMSystem
 
 from openff.evaluator.datasets import PropertyPhase
@@ -77,7 +77,9 @@ class TestEnthalpyOfMixing:
         ],
     )
     def test_mole_fractions_direct_simulation(
-        self, input_mole_fractions, output_mole_fractions, tmpdir
+        self,
+        input_mole_fractions,
+        output_mole_fractions,
     ):
         """
         This test *only* checks the part where mole fractions are weighted.
@@ -106,7 +108,7 @@ def test_mole_fractions_direct_simulation(
             )
 
         physical_property = _get_dummy_enthalpy_of_mixing(substance)
-        with tmpdir.as_cwd():
+        with temporary_cd():
             here = pathlib.Path(".")
 
             # generate force field and metadata
@@ -191,7 +193,7 @@ def test_mole_fractions_direct_simulation(
                     output_mole_fractions[i] * 10,
                 )
 
-    def test_expected_output_from_production_simulation(self, tmpdir):
+    def test_expected_output_from_production_simulation(self):
         """
         This is an integration test of sorts,
         constructed to test expected mole fractions. See Issue #575.
@@ -245,7 +247,7 @@ def test_expected_output_from_production_simulation(self, tmpdir):
         )
 
         abs_path = data_directory.resolve()
-        with tmpdir.as_cwd():
+        with temporary_cd():
             tmp_path = pathlib.Path(".")
             # copy data files over from data_directory
             for path in abs_path.iterdir():

openff/evaluator/_tests/test_protocols/test_analysis.py

@@ -113,12 +113,12 @@ def test_average_free_energies_protocol():
     )
 
 
-def test_compute_dipole_moments(tmpdir):
+def test_compute_dipole_moments(tmp_path):
     coordinate_path = get_data_filename("test/trajectories/water.pdb")
     trajectory_path = get_data_filename("test/trajectories/water.dcd")
 
     # Build a system object for water
-    force_field_path = os.path.join(tmpdir, "ff.json")
+    force_field_path = os.path.join(tmp_path, "ff.json")
 
     with open(force_field_path, "w") as file:
         file.write(build_tip3p_smirnoff_force_field().json())
@@ -127,13 +127,13 @@ def test_compute_dipole_moments(tmpdir):
     assign_parameters.force_field_path = force_field_path
     assign_parameters.coordinate_file_path = coordinate_path
     assign_parameters.substance = Substance.from_components("O")
-    assign_parameters.execute(str(tmpdir))
+    assign_parameters.execute(str(tmp_path))
 
     # TODO - test gradients when TIP3P library charges added.
     protocol = ComputeDipoleMoments("")
     protocol.parameterized_system = assign_parameters.parameterized_system
     protocol.trajectory_path = trajectory_path
-    protocol.execute(str(tmpdir))
+    protocol.execute(str(tmp_path))
 
     assert len(protocol.dipole_moments) == 10
     assert protocol.dipole_moments.value.shape[1] == 3

openff/evaluator/_tests/test_storage/test_local.py

@@ -7,8 +7,8 @@
 from openff.evaluator.storage import LocalFileStorage
 
 
-def test_root_directory(tmpdir):
-    local_storage_path = os.path.join(tmpdir, "stored-data")
+def test_root_directory(tmp_path):
+    local_storage_path = os.path.join(tmp_path, "stored-data")
     local_storage = LocalFileStorage(root_directory=local_storage_path)
 
     assert os.path.isdir(local_storage_path)

openff/evaluator/_tests/test_utils/test_openmm.py

@@ -423,7 +423,7 @@ def test_system_subset_virtual_site_water(add_nonwater):
 @pytest.mark.parametrize(
     "smirks, all_zeros", [("[#6X4:1]", True), ("[#8:1]", False), (None, False)]
 )
-def test_compute_gradients(tmpdir, smirks, all_zeros):
+def test_compute_gradients(tmp_path, smirks, all_zeros):
     # Load a short trajectory.
     coordinate_path = get_data_filename("test/trajectories/water.pdb")
     trajectory_path = get_data_filename("test/trajectories/water.dcd")
@@ -505,7 +505,7 @@ def test_update_context_with_positions(box_vectors):
     )
 
 
-def test_update_context_with_pdb(tmpdir):
+def test_update_context_with_pdb(tmp_path):
     force_field = hydrogen_chloride_force_field(True, False, True)
 
     topology: Topology = Molecule.from_mapped_smiles("[Cl:1][H:2]").to_topology()
@@ -517,7 +517,7 @@ def test_update_context_with_pdb(tmpdir):
 
     positions = numpy.array([[0.0, 0.0, 0.0], [1.0, 0.0, 0.0]]) * openmm_unit.angstrom
 
-    pdb_path = os.path.join(tmpdir, "tmp.pdb")
+    pdb_path = os.path.join(tmp_path, "tmp.pdb")
     topology.to_file(pdb_path, positions)
 
     pdb_file = PDBFile(pdb_path)

openff/evaluator/_tests/test_utils/test_utils.py

@@ -64,7 +64,7 @@ def test_get_nested_attribute():
     assert get_nested_attribute(dummy_object, "object_b[b].object_b[0].object_b") == "b"
 
 
-def test_is_file_and_not_empty(tmpdir):
+def test_is_file_and_not_empty(tmp_path):
     path = "testfile"
     with tempfile.TemporaryDirectory():
         with open(path, "w") as f:

openff/evaluator/_tests/test_workflow/test_workflow.py

@@ -249,7 +249,7 @@ def test_replicated_ids():
     )
 
 
-def test_find_relevant_gradient_keys(tmpdir):
+def test_find_relevant_gradient_keys(tmp_path):
     force_field = ForceField()
 
     vdw_handler = force_field.get_parameter_handler("vdW")
@@ -287,7 +287,7 @@ def test_find_relevant_gradient_keys(tmpdir):
     )
     force_field.register_parameter_handler(vsite_handler)
 
-    force_field_path = os.path.join(tmpdir, "ff.json")
+    force_field_path = os.path.join(tmp_path, "ff.json")
     SmirnoffForceFieldSource.from_object(force_field).json(force_field_path)
 
     expected_gradient_keys = {