Remove unnecessary monkeypatch.chdir calls

docs/user/recipes/recipes_list.md

@@ -148,7 +148,6 @@ The list of available quacc recipes is shown below. The "Req'd Extras" column sp
 | ORCA ASE Relax             | `#!Python @job` | [quacc.recipes.orca.core.ase_relax_job][]             |              |
 | ORCA ASE Quasi-IRC Perturb | `#!Python @job` | [quacc.recipes.orca.core.ase_quasi_irc_perturb_job][] |              |
 
-
 </center>
 
 ## Psi4

tests/core/calculators/espresso/test_io.py

@@ -42,8 +42,7 @@ def test_read_espresso_ph_1():
     assert results[5]["atoms"].symbols == ["Al"]
 
 
-def test_dos_output(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_dos_output():
     template = EspressoTemplate(binary="dos")
     results = template.read_results(directory=Path(RUN_PATH))
     assert results["dos_results"]["fermi"] == pytest.approx(5.98)

tests/core/calculators/qchem/test_qchem.py

@@ -27,8 +27,7 @@ def os_atoms():
     return read(FILE_DIR / "OS_test.xyz")
 
 
-def test_qchem_write_input_basic(tmp_path, monkeypatch, test_atoms):
-    monkeypatch.chdir(tmp_path)
+def test_qchem_write_input_basic(test_atoms):
     calc = QChem(
         test_atoms,
         qchem_dict_set_params={
@@ -55,8 +54,7 @@ def test_qchem_write_input_basic(tmp_path, monkeypatch, test_atoms):
         calc.write_input(test_atoms)
 
 
-def test_qchem_write_input_intermediate(tmp_path, monkeypatch, test_atoms):
-    monkeypatch.chdir(tmp_path)
+def test_qchem_write_input_intermediate(test_atoms):
     calc = QChem(
         test_atoms,
         qchem_dict_set_params={
@@ -79,8 +77,7 @@ def test_qchem_write_input_intermediate(tmp_path, monkeypatch, test_atoms):
     assert qcinp.as_dict() == ref_qcinp.as_dict()
 
 
-def test_qchem_write_input_advanced(tmp_path, monkeypatch, test_atoms):
-    monkeypatch.chdir(tmp_path)
+def test_qchem_write_input_advanced(test_atoms):
     calc = QChem(
         test_atoms,
         qchem_dict_set_params={
@@ -103,10 +100,7 @@ def test_qchem_write_input_advanced(tmp_path, monkeypatch, test_atoms):
     assert qcinp.as_dict() == ref_qcinp.as_dict()
 
 
-def test_qchem_write_input_open_shell_and_different_charges(
-    tmp_path, monkeypatch, os_atoms
-):
-    monkeypatch.chdir(tmp_path)
+def test_qchem_write_input_open_shell_and_different_charges(os_atoms):
     calc = QChem(
         os_atoms,
         spin_multiplicity=2,
@@ -174,8 +168,7 @@ def test_qchem_write_input_open_shell_and_different_charges(
     assert qcinp.as_dict() == ref_qcinp.as_dict()
 
 
-def test_qchem_write_input_freq(tmp_path, monkeypatch, test_atoms):
-    monkeypatch.chdir(tmp_path)
+def test_qchem_write_input_freq(test_atoms):
     calc = QChem(
         test_atoms,
         qchem_dict_set_params={

tests/core/calculators/vasp/test_vasp.py

@@ -887,9 +887,7 @@ def test_pmg_input_set2():
 
 
 @pytest.mark.skipif(which(SETTINGS.VASP_CMD), reason="VASP is installed")
-def test_run(monkeypatch, tmp_path):
-    monkeypatch.chdir(tmp_path)
-
+def test_run():
     atoms = bulk("Cu")
     calc = Vasp(atoms, xc="PBE", use_custodian=False)
     assert calc._run() > 0

tests/core/recipes/dftb_recipes/test_dftb_recipes.py

@@ -14,9 +14,7 @@
 from quacc.recipes.dftb.core import relax_job, static_job
 
 
-def test_static_job_water(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job_water():
     atoms = molecule("H2O")
     atoms.info = {"test": "hello"}
     output = static_job(atoms)
@@ -32,9 +30,7 @@ def test_static_job_water(tmp_path, monkeypatch):
     assert output["atoms"].info.get("_id")
 
 
-def test_static_job_cu_supercell(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job_cu_supercell():
     atoms = bulk("Cu") * (3, 3, 3)
     output = static_job(atoms)
     assert output["nsites"] == len(atoms)
@@ -55,9 +51,7 @@ def test_static_job_cu_supercell(tmp_path, monkeypatch):
     assert np.array_equal(output["atoms"].cell.array, atoms.cell.array) is True
 
 
-def test_static_job_cu_kpts(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job_cu_kpts():
     atoms = bulk("Cu")
     output = static_job(atoms, kpts=(3, 3, 3))
     assert output["nsites"] == len(atoms)
@@ -78,17 +72,13 @@ def test_static_job_cu_kpts(tmp_path, monkeypatch):
     assert np.array_equal(output["atoms"].cell.array, atoms.cell.array) is True
 
 
-def test_static_errors(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_errors():
     with pytest.raises(RuntimeError, match="failed with command"):
         atoms = molecule("H2O")
         static_job(atoms, Hamiltonian_MaxSccIterations=1)
 
 
-def test_relax_job_water(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_relax_job_water():
     atoms = molecule("H2O")
 
     output = relax_job(atoms)
@@ -103,8 +93,7 @@ def test_relax_job_water(tmp_path, monkeypatch):
     assert np.array_equal(output["atoms"].cell.array, atoms.cell.array) is True
 
 
-def test_relax_job_cu_supercell(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_relax_job_cu_supercell():
     atoms = bulk("Cu") * (2, 1, 1)
     atoms[0].position += 0.1
 
@@ -128,8 +117,7 @@ def test_relax_job_cu_supercell(tmp_path, monkeypatch):
     assert np.array_equal(output["atoms"].cell.array, atoms.cell.array) is True
 
 
-def test_relax_job_cu_supercell_cell_relax(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_relax_job_cu_supercell_cell_relax():
     atoms = bulk("Cu") * (2, 1, 1)
     atoms[0].position += 0.1
     output = relax_job(atoms, method="GFN1-xTB", kpts=(3, 3, 3), relax_cell=True)
@@ -152,16 +140,14 @@ def test_relax_job_cu_supercell_cell_relax(tmp_path, monkeypatch):
     assert np.array_equal(output["atoms"].cell.array, atoms.cell.array) is False
 
 
-def test_relax_job_cu_supercell_errors(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_relax_job_cu_supercell_errors():
     with pytest.raises(RuntimeError, match="failed with command"):
         atoms = bulk("Cu") * (2, 1, 1)
         atoms[0].position += 0.5
         relax_job(atoms, kpts=(3, 3, 3), MaxSteps=1, Hamiltonian_MaxSccIterations=100)
 
 
-def test_child_errors(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_child_errors():
     with pytest.raises(RuntimeError, match="failed with command"):
         atoms = bulk("Cu")
         static_job(atoms)

tests/core/recipes/emt_recipes/test_emt_defect_recipes.py

@@ -9,8 +9,7 @@
 from quacc.recipes.emt.defects import bulk_to_defects_flow
 
 
-def test_bulk_to_defects_flow(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_bulk_to_defects_flow():
     atoms = bulk("Cu")
     output = bulk_to_defects_flow(
         atoms, job_params={"relax_job": {"opt_params": {"fmax": 5}}}

tests/core/recipes/emt_recipes/test_emt_elastic.py

@@ -6,9 +6,7 @@
 from quacc.recipes.emt.elastic import bulk_to_deformations_flow
 
 
-def test_elastic_jobs(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_elastic_jobs():
     atoms = bulk("Cu")
 
     outputs = bulk_to_deformations_flow(atoms, run_static=False)

tests/core/recipes/emt_recipes/test_emt_phonons.py

@@ -12,8 +12,7 @@
 from quacc.recipes.emt.phonons import phonon_flow
 
 
-def test_phonon_flow(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_phonon_flow():
     atoms = bulk("Cu")
     output = phonon_flow(atoms, min_lengths=5.0)
     assert output["results"]["thermal_properties"]["temperatures"].shape == (101,)
@@ -36,8 +35,7 @@ def test_phonon_flow(tmp_path, monkeypatch):
     assert "total_dos" in output["results"]
 
 
-def test_phonon_flow_v2(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_phonon_flow_v2():
     atoms = bulk("Cu") * (2, 2, 2)
     output = phonon_flow(atoms, min_lengths=None, t_min=10, t_max=20, t_step=5)
     assert output["results"]["thermal_properties"]["temperatures"].shape == (3,)
@@ -47,8 +45,7 @@ def test_phonon_flow_v2(tmp_path, monkeypatch):
     assert "mesh_properties" in output["results"]
 
 
-def test_phonon_flow_v3(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_phonon_flow_v3():
     atoms = bulk("Cu") * (2, 2, 2)
     atoms[0].position += 0.2
     output = phonon_flow(atoms, run_relax=False, min_lengths=5.0)
@@ -60,8 +57,7 @@ def test_phonon_flow_v3(tmp_path, monkeypatch):
     assert output["atoms"] == atoms
 
 
-def test_phonon_flow_v4(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_phonon_flow_v4():
     atoms = bulk("Cu") * (2, 2, 2)
     atoms[0].position += 0.2
     output = phonon_flow(atoms, run_relax=True, min_lengths=5.0)

tests/core/recipes/emt_recipes/test_emt_recipes.py

@@ -12,9 +12,7 @@
 from quacc.recipes.emt.slabs import bulk_to_slabs_flow
 
 
-def test_static_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job():
     atoms = bulk("Cu") * (2, 2, 2)
     atoms[0].position += [0.1, 0.1, 0.1]
     atoms.info = {"test": "hello"}
@@ -32,9 +30,7 @@ def test_static_job(tmp_path, monkeypatch):
     assert output["results"]["energy"] == pytest.approx(0.11074520235398744)
 
 
-def test_relax_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_relax_job():
     atoms = bulk("Cu") * (2, 2, 2)
     atoms[0].position += [0.1, 0.1, 0.1]
 
@@ -87,9 +83,7 @@ def test_relax_job(tmp_path, monkeypatch):
     assert output["results"]["energy"] == pytest.approx(0.04996032884581858)
 
 
-def test_slab_dynamic_jobs(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_slab_dynamic_jobs():
     atoms = bulk("Cu")
 
     outputs = bulk_to_slabs_flow(atoms, run_static=False)

tests/core/recipes/gaussian_recipes/test_gaussian_recipes.py

@@ -6,9 +6,7 @@
 from quacc.recipes.gaussian.core import relax_job, static_job
 
 
-def test_static_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job():
     atoms = molecule("H2")
 
     output = static_job(atoms, 0, 1)
@@ -44,9 +42,7 @@ def test_static_job(tmp_path, monkeypatch):
     assert_array_equal(output["atoms"].get_initial_magnetic_moments(), [0, 0])
 
 
-def test_relax_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_relax_job():
     atoms = molecule("H2")
     atoms.set_initial_magnetic_moments([0, 0])
 
@@ -76,9 +72,7 @@ def test_relax_job(tmp_path, monkeypatch):
     assert_array_equal(output["atoms"].get_initial_magnetic_moments(), [0, 0])
 
 
-def test_relax_job_v2(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_relax_job_v2():
     atoms = molecule("H2")
     atoms.set_initial_magnetic_moments([0, 3])
 

tests/core/recipes/gulp_recipes/test_gulp_recipes.py

@@ -9,9 +9,7 @@
 from quacc.recipes.gulp.core import relax_job, static_job
 
 
-def test_static_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job():
     atoms = molecule("H2O")
 
     output = static_job(atoms)
@@ -64,9 +62,7 @@ def test_static_job(tmp_path, monkeypatch):
     assert "output cif gulp.cif" in output["parameters"]["options"]
 
 
-def test_relax_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_relax_job():
     atoms = molecule("H2O")
 
     output = relax_job(atoms)
@@ -137,9 +133,7 @@ def test_relax_job(tmp_path, monkeypatch):
     assert "output cif gulp.cif" in output["parameters"]["options"]
 
 
-def test_envvars(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_envvars():
     atoms = molecule("H2O")
 
     with change_settings({"GULP_LIB": str(Path("/path/to/lib"))}):

tests/core/recipes/lj_recipes/test_lj_recipes.py

@@ -9,9 +9,7 @@
 from quacc.recipes.lj.core import freq_job, relax_job, static_job
 
 
-def test_static_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_static_job():
     with change_settings({"STORE": MemoryStore()}):
         atoms = molecule("H2O")
 
@@ -32,24 +30,20 @@ def test_static_job(tmp_path, monkeypatch):
         assert output["results"]["energy"] == pytest.approx(0.0)
 
 
-def test_static_job_v2(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_static_job_v2():
     atoms = bulk("Pt")
     atoms[0].symbol = "Au"
     assert static_job(atoms)
 
 
-def test_static_job_v3(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
+def test_static_job_v3():
     atoms = bulk("Pt")
     atoms.pbc = False
     atoms[0].symbol = "Au"
     assert static_job(atoms)
 
 
-def test_relax_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_relax_job():
     atoms = molecule("H2O")
 
     output = relax_job(atoms)
@@ -71,9 +65,7 @@ def test_relax_job(tmp_path, monkeypatch):
     assert np.max(np.linalg.norm(output["results"]["forces"], axis=1)) < 0.03
 
 
-def test_freq_job(tmp_path, monkeypatch):
-    monkeypatch.chdir(tmp_path)
-
+def test_freq_job():
     atoms = molecule("H2O")
 
     output = freq_job(relax_job(atoms)["atoms"])