Stricter matches on raised errors in test suite (#1707)

Closes #1700.

Partially addresses #1708.

src/quacc/calculators/espresso/espresso.py

@@ -384,7 +384,7 @@ def _cleanup_params(self) -> None:
         """
 
         if self.kwargs.get("directory"):
-            raise ValueError("quacc does not support the directory argument.")
+            raise NotImplementedError("quacc does not support the directory argument.")
 
         self.kwargs["input_data"] = Namelist(self.kwargs.get("input_data"))
         self.kwargs["input_data"].to_nested(binary=self._binary, **self.kwargs)

src/quacc/recipes/dftb/_base.py

@@ -6,11 +6,9 @@
 
 from ase.calculators.dftb import Dftb
 
-from quacc import SETTINGS
 from quacc.runners.ase import run_calc
 from quacc.schemas.ase import summarize_run
 from quacc.utils.dicts import recursive_dict_merge
-from quacc.utils.files import check_logfile
 
 if TYPE_CHECKING:
     from pathlib import Path
@@ -61,14 +59,4 @@ def base_fn(
     atoms.calc = Dftb(**calc_flags)
     final_atoms = run_calc(atoms, geom_file=GEOM_FILE, copy_files=copy_files)
 
-    if SETTINGS.CHECK_CONVERGENCE:
-        if check_logfile(LOG_FILE, "SCC is NOT converged"):
-            msg = f"SCC is not converged in {LOG_FILE}"
-            raise RuntimeError(msg)
-        if calc_flags.get("Driver_") == "GeometryOptimization" and not check_logfile(
-            LOG_FILE, "Geometry converged"
-        ):
-            msg = f"Geometry optimization did not complete in {LOG_FILE}"
-            raise RuntimeError(msg)
-
     return summarize_run(final_atoms, atoms, additional_fields=additional_fields)

tests/core/atoms/test_atoms_core.py

@@ -82,15 +82,15 @@ def test_check_charge_and_spin(os_atoms):
     charge, spin_multiplicity = check_charge_and_spin(atoms)
     assert charge == 0
     assert spin_multiplicity == 2
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(atoms, spin_multiplicity=1)
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(
             atoms, charge=0, spin_multiplicity=1
         )
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(atoms, spin_multiplicity=3)
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(
             atoms, charge=0, spin_multiplicity=3
         )
@@ -113,7 +113,7 @@ def test_check_charge_and_spin(os_atoms):
     )
     assert charge == 0
     assert spin_multiplicity == 4
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(
             os_atoms, charge=0, spin_multiplicity=3
         )
@@ -122,19 +122,19 @@ def test_check_charge_and_spin(os_atoms):
     charge, spin_multiplicity = check_charge_and_spin(atoms)
     assert charge == 0
     assert spin_multiplicity == 2
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(atoms, spin_multiplicity=1)
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(
             atoms, charge=0, spin_multiplicity=1
         )
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(atoms, spin_multiplicity=3)
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(
             atoms, charge=0, spin_multiplicity=3
         )
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(atoms, charge=-1)
 
     charge, spin_multiplicity = check_charge_and_spin(
@@ -153,7 +153,7 @@ def test_check_charge_and_spin(os_atoms):
     )
     assert charge == 0
     assert spin_multiplicity == 4
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         charge, spin_multiplicity = check_charge_and_spin(
             os_atoms, charge=0, spin_multiplicity=3
         )
@@ -175,7 +175,7 @@ def test_check_charge_and_spin(os_atoms):
     atoms = molecule("CH3")
     atoms.set_initial_charges([-2, 0, 0, 0])
     atoms.set_initial_magnetic_moments([4, 0, 0, 0])
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         check_charge_and_spin(atoms)
 
     atoms = Atoms.fromdict(
@@ -197,7 +197,7 @@ def test_check_charge_and_spin(os_atoms):
     )
     assert charge == 0
     assert spin_multiplicity == 3
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="not possible for this molecule"):
         check_charge_and_spin(atoms, charge=0, spin_multiplicity=2)
 
     atoms = molecule("O2")

tests/core/atoms/test_slabs.py

@@ -190,13 +190,19 @@ def test_errors():
     atoms.set_tags(None)
     atoms.center(vacuum=10, axis=2)
 
-    with pytest.raises(ValueError):
+    with pytest.raises(
+        ValueError, match="Cannot specify both min_distance and find_ads_sites_kwargs"
+    ):
         make_adsorbate_structures(
             atoms, h2o, min_distance=1.0, find_ads_sites_kwargs={"distance": 1.0}
         )
-    with pytest.raises(ValueError):
+    with pytest.raises(
+        ValueError, match="Cannot specify both modes and find_ads_sites_kwargs"
+    ):
         make_adsorbate_structures(
             atoms, h2o, modes=["ontop"], find_ads_sites_kwargs={"positions": ["ontop"]}
         )
-    with pytest.raises(ValueError):
+    with pytest.raises(
+        ValueError, match="All indices in allowed_surface_indices must be in atoms"
+    ):
         make_adsorbate_structures(atoms, h2o, allowed_surface_indices=[100])

tests/core/calculators/espresso/test_espresso.py

@@ -133,7 +133,7 @@ def test_espresso_presets_gamma():
 
 
 def test_espresso_bad_kpts():
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="Cannot specify both kpts and kspacing"):
         Espresso(kpts=(1, 1, 1), kspacing=0.5)
 
 
@@ -151,13 +151,13 @@ def test_output_handler(tmp_path, monkeypatch):
 
     test_path = "../test3/test2/test1"
     fake_template = EspressoTemplate()
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="because it is not a subpath"):
         new_parameters = fake_template._output_handler(parameters, Path())
 
     test_path = "/test3/test2/test1"
     parameters["input_data"]["system"]["outdir"] = test_path
     fake_template = EspressoTemplate()
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="because it is not a subpath"):
         new_parameters = fake_template._output_handler(parameters, Path())
 
     test_path = Path("test3/test2/test1")
@@ -174,5 +174,5 @@ def test_output_handler(tmp_path, monkeypatch):
 def test_bad_calculator_params():
     atoms = Atoms(symbols="LiLaOZr")
 
-    with pytest.raises(ValueError):
+    with pytest.raises(NotImplementedError, match="does not support the directory"):
         Espresso(input_atoms=atoms, kpts=(1, 1, 1), directory="bad")

tests/core/calculators/qchem/test_qchem.py

@@ -40,10 +40,15 @@ def test_qchem_write_input_basic(tmp_path, monkeypatch, test_atoms):
     assert qcinp.as_dict() == ref_qcinp.as_dict()
     assert not Path(FILE_DIR / "53.0").exists()
 
-    with pytest.raises(NotImplementedError):
+    with pytest.raises(
+        NotImplementedError, match="The directory kwarg is not supported"
+    ):
         QChem(test_atoms, directory="notsupported")
 
-    with pytest.raises(NotImplementedError):
+    with pytest.raises(
+        NotImplementedError,
+        match="Do not specify `molecule` in `qchem_dict_set_params`",
+    ):
         calc = QChem(
             test_atoms, job_type="freq", qchem_dict_set_params={"molecule": "test"}
         )

tests/core/calculators/vasp/test_vasp.py

@@ -436,7 +436,7 @@ def test_lasph_aggressive():
 def test_vdw():
     atoms = bulk("Cu")
 
-    with pytest.raises(OSError):
+    with pytest.raises(OSError, match="VASP_VDW setting was not provided"):
         Vasp(atoms, xc="beef-vdw")
 
 
@@ -788,7 +788,9 @@ def test_constraints():
 
     atoms = bulk("Cu") * (2, 1, 1)
     atoms.set_constraint(FixBondLength(0, 1))
-    with pytest.raises(ValueError):
+    with pytest.raises(
+        ValueError, match="Atoms object has a constraint that is not compatible"
+    ):
         calc = Vasp(atoms)
 
 

tests/core/calculators/vasp/test_vasp_custodian.py

@@ -32,8 +32,8 @@ def test_run_vasp_custodian(monkeypatch):
 
     run_custodian(vasp_custodian_wall_time=1)
 
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="Unknown VASP error handler"):
         run_custodian(vasp_custodian_handlers="cow")
 
-    with pytest.raises(ValueError):
+    with pytest.raises(ValueError, match="Unknown VASP validator"):
         run_custodian(vasp_custodian_validators=["cow"])

tests/core/recipes/dftb_recipes/test_dftb_recipes.py

@@ -79,7 +79,7 @@ def test_static_job_cu_kpts(tmp_path, monkeypatch):
 def test_static_errors(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)
 
-    with pytest.raises(RuntimeError):
+    with pytest.raises(RuntimeError, match="failed with command"):
         atoms = molecule("H2O")
         static_job(atoms, Hamiltonian_MaxSccIterations=1)
 
@@ -152,18 +152,18 @@ def test_relax_job_cu_supercell_cell_relax(tmp_path, monkeypatch):
 
 def test_relax_job_cu_supercell_errors(tmp_path, monkeypatch):
     monkeypatch.chdir(tmp_path)
-    with pytest.raises(RuntimeError):
+    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)
-    with pytest.raises(RuntimeError):
+    with pytest.raises(RuntimeError, match="failed with command"):
         atoms = bulk("Cu")
         static_job(atoms)
 
-    with pytest.raises(RuntimeError):
+    with pytest.raises(RuntimeError, match="failed with command"):
         atoms = bulk("Cu")
         relax_job(atoms)

tests/core/recipes/espresso_recipes/test_core.py

@@ -165,7 +165,7 @@ def test_static_job_dir_fail(tmp_path, monkeypatch):
 
     atoms = bulk("Si")
 
-    with pytest.raises(ValueError):
+    with pytest.raises(NotImplementedError):
         static_job(atoms, directory=Path("fake_path"))
 
 

tests/core/schemas/test_ase.py

@@ -139,7 +139,7 @@ def test_summarize_opt_run(tmp_path, monkeypatch):
     dyn.run(steps=5)
     traj = read("test.traj", index=":")
 
-    with pytest.raises(RuntimeError):
+    with pytest.raises(RuntimeError, match="Optimization did not converge"):
         summarize_opt_run(dyn)
 
     # Make sure info tags are handled appropriately