def test_spin_type(fixture_code, generate_structure):
"""Test ``PwBandsWorkChain.get_builder_from_protocol`` with ``spin_type`` keyword."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
with pytest.raises(NotImplementedError):
for spin_type in [SpinType.NON_COLLINEAR, SpinType.SPIN_ORBIT]:
PwBandsWorkChain.get_builder_from_protocol(code,
structure,
spin_type=spin_type)
builder = PwBandsWorkChain.get_builder_from_protocol(
code, structure, spin_type=SpinType.COLLINEAR)
for namespace in [builder.relax['base'], builder.scf, builder.bands]:
parameters = namespace['pw']['parameters'].get_dict()
assert parameters['SYSTEM']['nspin'] == 2
assert parameters['SYSTEM']['starting_magnetization'] == {'Si': 0.1}
def test_electronic_type(fixture_code, generate_structure):
"""Test ``PwBandsWorkChain.get_builder_from_protocol`` with ``electronic_type`` keyword."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
with pytest.raises(NotImplementedError):
for electronic_type in [ElectronicType.AUTOMATIC]:
PwBandsWorkChain.get_builder_from_protocol(
code, structure, electronic_type=electronic_type)
builder = PwBandsWorkChain.get_builder_from_protocol(
code, structure, electronic_type=ElectronicType.INSULATOR)
for namespace in [builder.relax['base'], builder.scf, builder.bands]:
parameters = namespace['pw']['parameters'].get_dict()
assert parameters['SYSTEM']['occupations'] == 'fixed'
assert 'degauss' not in parameters['SYSTEM']
assert 'smearing' not in parameters['SYSTEM']
def test_default(fixture_code, generate_structure, data_regression,
serialize_builder):
"""Test ``PwBandsWorkChain.get_builder_from_protocol`` for the default protocol."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
builder = PwBandsWorkChain.get_builder_from_protocol(code, structure)
assert isinstance(builder, ProcessBuilder)
data_regression.check(serialize_builder(builder))
def test_relax_type(fixture_code, generate_structure):
"""Test ``PwBandsWorkChain.get_builder_from_protocol`` setting the ``relax_type`` input."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
builder = PwBandsWorkChain.get_builder_from_protocol(
code, structure, relax_type=RelaxType.NONE)
assert builder.relax['base']['pw']['parameters']['CONTROL'][
'calculation'] == 'scf'
assert 'CELL' not in builder.relax['base']['pw']['parameters'].get_dict()
def test_relax_type(fixture_code, generate_structure):
"""Test ``PwBandsWorkChain.get_builder_from_protocol`` overriding the ``relax_type`` input."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
overrides = {'relax': {'relax_type': RelaxType.NONE.value}}
builder = PwBandsWorkChain.get_builder_from_protocol(code,
structure,
overrides=overrides)
assert builder.relax['relax_type'].value == RelaxType.NONE.value
def test_get_default_protocol():
"""Test ``PwBandsWorkChain.get_default_protocol``."""
assert PwBandsWorkChain.get_default_protocol() == 'moderate'
def test_get_available_protocols():
"""Test ``PwBandsWorkChain.get_available_protocols``."""
protocols = PwBandsWorkChain.get_available_protocols()
assert sorted(protocols.keys()) == ['fast', 'moderate', 'precise']
all('description' in protocol for protocol in protocols)