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Update docs and add extra error handling #63

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Update docs and add extra error handling #63

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8 changes: 6 additions & 2 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -132,7 +132,8 @@ print(results['parameters'].get_dict())

The geometry of the structure is fully defined through the `structure` input, which is provided by a `StructureData`
node. Any other properties, e.g., the charge and what basis set to use, can be specified through the `structure`
dictionary in the `parameters` input:
dictionary in the `parameters` input. A specific SCF solver can also be specified using the `solver` keyword. For
example:

```python
from ase.build import molecule
Expand All @@ -142,7 +143,10 @@ from aiida.orm import Dict, StructureData, load_code
builder = load_code('pyscf').get_builder()
builder.structure = StructureData(ase=molecule('H2O'))
builder.parameters = Dict({
'mean_field': {'method': 'RHF'},
'mean_field': {
'method': 'RHF',
'solver': 'CDIIS',
},
'structure': {
'basis ': 'sto-3g',
'charge': 0,
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8 changes: 8 additions & 0 deletions src/aiida_pyscf/calculations/base.py
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Expand Up @@ -174,6 +174,7 @@ def validate_parameters(cls, value: Dict | None, _) -> str | None: # noqa: PLR0

if (scf_solver := mean_field.get('solver')) is not None:
valid_scf_solvers = ('DIIS', 'CDIIS', 'EDIIS', 'ADIIS')
forbidden_scf_solvers = ('SOSCF', 'NEWTON')
options = ' '.join(valid_scf_solvers)

if scf_solver is None:
Expand All @@ -183,6 +184,13 @@ def validate_parameters(cls, value: Dict | None, _) -> str | None: # noqa: PLR0
scf_solver = 'CDIIS'
return '`DIIS` is an alias for CDIIS in PySCF. Using `CDIIS` explicitly instead.'

# When PySCF adds support for pickling SOSCF objects, we can remove this stanza
if scf_solver.upper() in forbidden_scf_solvers:
return (
f'The solver `{scf_solver.upper()}` specified in `mean_field.solver` parameters is not yet '
f'supported. Choose from: {options}'
)

if scf_solver.upper() not in valid_scf_solvers:
return (
f'Invalid solver `{scf_solver}` specified in `mean_field.solver` parameters. Choose from: {options}'
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13 changes: 13 additions & 0 deletions tests/calculations/test_base.py
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Expand Up @@ -210,6 +210,19 @@ def test_invalid_parameters_mean_field_solver_diis(generate_calc_job, generate_i
with pytest.raises(ValueError, match=r'`DIIS` is an alias for CDIIS in PySCF. Using `CDIIS` explicitly instead.'):
generate_calc_job(PyscfCalculation, inputs=inputs)

@pytest.mark.parametrize(
'solver, expected', (
({'solver': 'newton'}, 'The solver `NEWTON` specified in `mean_field.solver` parameters is not yet supported.'),
({'solver': 'sOsCf'}, 'The solver `SOSCF` specified in `mean_field.solver` parameters is not yet supported.'),
)
)
def test_invalid_parameters_mean_field_solver_second_order(generate_calc_job, generate_inputs_pyscf, solver, expected):
"""Test logic to catch second order solver input for ``parameters.mean_field.solver``."""
parameters = {'mean_field': solver}
inputs = generate_inputs_pyscf(parameters=parameters)
with pytest.raises(ValueError, match=expected):
generate_calc_job(PyscfCalculation, inputs=inputs)


def test_invalid_parameters_mean_field_chkfile(generate_calc_job, generate_inputs_pyscf):
"""Test validation of ``parameters.mean_field.chkfile``, is not allowed as set automatically by plugin."""
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