mend

src/aiida_pyscf/calculations/base.py

@@ -173,7 +173,7 @@ def validate_parameters(cls, value: Dict | None, _) -> str | None:  # noqa: PLR0
             )
 
         if (scf_solver := mean_field.get('solver')) is not None:
-            valid_scf_solvers = ('DISS', 'CDIIS', 'EDIIS', 'ADIIS')
+            valid_scf_solvers = ('DIIS', 'CDIIS', 'EDIIS', 'ADIIS')
             options = ' '.join(valid_scf_solvers)
 
             if scf_solver is None:

tests/calculations/test_base.py

@@ -187,7 +187,27 @@ def test_invalid_parameters_mean_field_method(generate_calc_job, generate_inputs
     parameters = {'mean_field': {'method': 'invalid'}}
     inputs = generate_inputs_pyscf(parameters=parameters)
 
-    with pytest.raises(ValueError, match=r'Specified mean field method invalid is not supported'):
+    with pytest.raises(ValueError, match=r'Specified mean field method invalid is not supported, choose from: '
+                                         r'RKS RHF DKS DHF GKS GHF HF KS ROHF ROKS UKS UHF'):
+        generate_calc_job(PyscfCalculation, inputs=inputs)
+
+
+def test_invalid_parameters_mean_field_solver(generate_calc_job, generate_inputs_pyscf):
+    """Test validation of ``parameters.mean_field.solver``."""
+    parameters = {'mean_field': {'solver': 'invalid'}}
+    inputs = generate_inputs_pyscf(parameters=parameters)
+
+    with pytest.raises(ValueError, match=r'Invalid solver `invalid` specified in `mean_field.solver` parameters. '
+                                         r'Choose from: DIIS CDIIS EDIIS ADIIS'):
+        generate_calc_job(PyscfCalculation, inputs=inputs)
+
+
+def test_invalid_parameters_mean_field_solver_diis(generate_calc_job, generate_inputs_pyscf):
+    """Test logic to catch `DIIS` solver input for ``parameters.mean_field.solver``."""
+    parameters = {'mean_field': {'solver': 'DIIS'}}
+    inputs = generate_inputs_pyscf(parameters=parameters)
+
+    with pytest.raises(ValueError, match=r'`DIIS` is an alias for CDIIS in PySCF. Using `CDIIS` explicitly instead.'):
         generate_calc_job(PyscfCalculation, inputs=inputs)