def test_spin_type(fixture_code, generate_structure):
"""Test ``PwRelaxWorkChain.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]:
PwRelaxWorkChain.get_builder_from_protocol(code, structure, spin_type=spin_type)
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, spin_type=SpinType.COLLINEAR)
for namespace in [builder.base, builder.base_final_scf]:
parameters = namespace['pw']['parameters'].get_dict()
assert parameters['SYSTEM']['nspin'] == 2
assert parameters['SYSTEM']['starting_magnetization'] == {'Si': 0.1}
def test_relax_type(fixture_code, generate_structure, relax_type):
"""Docs."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
builder = PwRelaxWorkChain.get_builder_from_protocol(
code, structure, overrides={'relax_type': relax_type.value})
assert builder.relax_type.value == relax_type.value
def test_electronic_type(fixture_code, generate_structure):
"""Test ``PwRelaxWorkChain.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]:
PwRelaxWorkChain.get_builder_from_protocol(code, structure, electronic_type=electronic_type)
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, electronic_type=ElectronicType.INSULATOR)
for namespace in [builder.base, builder.base_final_scf]:
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 ``PwRelaxWorkChain.get_builder_from_protocol`` for the default protocol."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
builder = PwRelaxWorkChain.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 ``PwRelaxWorkChain.get_builder_from_protocol`` with ``spin_type`` keyword."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.NONE)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'scf'
assert 'CELL' not in builder.base['pw']['parameters'].get_dict()
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'relax'
assert 'CELL' not in builder.base['pw']['parameters'].get_dict()
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.VOLUME)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'volume'
assert builder.base['pw']['settings'].get_dict() == {'FIXED_COORDS': [[True, True, True], [True, True, True]]}
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.SHAPE)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'shape'
assert builder.base['pw']['settings'].get_dict() == {'FIXED_COORDS': [[True, True, True], [True, True, True]]}
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.CELL)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'all'
assert builder.base['pw']['settings'].get_dict() == {'FIXED_COORDS': [[True, True, True], [True, True, True]]}
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS_VOLUME)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'volume'
assert 'settings' not in builder.base['pw']
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS_SHAPE)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'shape'
assert 'settings' not in builder.base['pw']
builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS_CELL)
assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'all'
assert 'settings' not in builder.base['pw']
def test_get_default_protocol():
"""Test ``PwRelaxWorkChain.get_default_protocol``."""
assert PwRelaxWorkChain.get_default_protocol() == 'moderate'
def test_get_available_protocols():
"""Test ``PwRelaxWorkChain.get_available_protocols``."""
protocols = PwRelaxWorkChain.get_available_protocols()
assert sorted(protocols.keys()) == ['fast', 'moderate', 'precise']
all('description' in protocol for protocol in protocols)