def test_initial_magnetic_moments_invalid(fixture_code, generate_structure, initial_magnetic_moments):
"""Test ``PwBaseWorkChain.get_builder_from_protocol`` with invalid ``initial_magnetic_moments`` keyword."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
with pytest.raises(
ValueError, match=r'`initial_magnetic_moments` is specified but spin type `.*` is incompatible.'
):
PwBaseWorkChain.get_builder_from_protocol(code, structure, initial_magnetic_moments=initial_magnetic_moments)
with pytest.raises(ValueError):
PwBaseWorkChain.get_builder_from_protocol(
code, structure, initial_magnetic_moments=initial_magnetic_moments, spin_type=SpinType.COLLINEAR
)
def test_spin_type(fixture_code, generate_structure):
"""Test ``PwBaseWorkChain.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]:
PwBaseWorkChain.get_builder_from_protocol(code, structure, spin_type=spin_type)
builder = PwBaseWorkChain.get_builder_from_protocol(code, structure, spin_type=SpinType.COLLINEAR)
parameters = builder.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 ``PwBaseWorkChain.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]:
PwBaseWorkChain.get_builder_from_protocol(code, structure, electronic_type=electronic_type)
builder = PwBaseWorkChain.get_builder_from_protocol(code, structure, electronic_type=ElectronicType.INSULATOR)
parameters = builder.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 ``PwBaseWorkChain.get_builder_from_protocol`` for the default protocol."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
builder = PwBaseWorkChain.get_builder_from_protocol(code, structure)
assert isinstance(builder, ProcessBuilder)
data_regression.check(serialize_builder(builder))
def test_initial_magnetic_moments(fixture_code, generate_structure):
"""Test ``PwBaseWorkChain.get_builder_from_protocol`` with ``initial_magnetic_moments`` keyword."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
initial_magnetic_moments = {'Si': 1.0}
builder = PwBaseWorkChain.get_builder_from_protocol(
code, structure, initial_magnetic_moments=initial_magnetic_moments, spin_type=SpinType.COLLINEAR
)
parameters = builder.pw.parameters.get_dict()
assert parameters['SYSTEM']['nspin'] == 2
assert parameters['SYSTEM']['starting_magnetization'] == {'Si': 0.25}
def test_metadata_overrides(fixture_code, generate_structure):
"""Test that pw metadata is correctly passed through overrides."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
overrides = {'pw': {'metadata': {'options': {'resources': {'num_machines': 1e90}, 'max_wallclock_seconds': 1}}}}
builder = PwBaseWorkChain.get_builder_from_protocol(
code,
structure,
overrides=overrides,
)
metadata = builder.pw.metadata
assert metadata['options']['resources']['num_machines'] == 1e90
assert metadata['options']['max_wallclock_seconds'] == 1
def test_parallelization_overrides(fixture_code, generate_structure):
"""Test that pw parallelization settings are correctly passed through overrides."""
code = fixture_code('quantumespresso.pw')
structure = generate_structure()
overrides = {'pw': {'parallelization': {'npool': 4, 'ndiag': 12}}}
builder = PwBaseWorkChain.get_builder_from_protocol(
code,
structure,
overrides=overrides,
)
parallelization = builder.pw.parallelization
assert parallelization['npool'] == 4
assert parallelization['ndiag'] == 12
def test_get_default_protocol():
"""Test ``PwBaseWorkChain.get_default_protocol``."""
assert PwBaseWorkChain.get_default_protocol() == 'moderate'
def test_get_available_protocols():
"""Test ``PwBaseWorkChain.get_available_protocols``."""
protocols = PwBaseWorkChain.get_available_protocols()
assert sorted(protocols.keys()) == ['fast', 'moderate', 'precise']
all('description' in protocol for protocol in protocols)
def main(options):
###### setting the lattice structure ######
alat = 2.4955987320 # Angstrom
the_cell = [[1.000000 * alat, 0.000000, 0.000000],
[-0.500000 * alat, 0.866025 * alat, 0.000000],
[0.000000, 0.000000, 6.4436359260]]
atoms = Atoms('BNNB', [(1.2477994910, 0.7204172280, 0.0000000000),
(-0.0000001250, 1.4408346720, 0.0000000000),
(1.2477994910, 0.7204172280, 3.2218179630),
(-0.0000001250, 1.4408346720, 3.2218179630)],
cell=[1, 1, 1])
atoms.set_cell(the_cell, scale_atoms=False)
atoms.set_pbc([True, True, True])
StructureData = DataFactory('structure')
structure = StructureData(ase=atoms)
###### setting the kpoints mesh ######
KpointsData = DataFactory('array.kpoints')
kpoints = KpointsData()
kpoints.set_kpoints_mesh([6, 6, 2])
###### setting the scf parameters ######
Dict = DataFactory('dict')
params_scf = {
'CONTROL': {
'calculation': 'scf',
'verbosity': 'high',
'wf_collect': True
},
'SYSTEM': {
'ecutwfc': 130.,
'force_symmorphic': True,
'nbnd': 20
},
'ELECTRONS': {
'mixing_mode': 'plain',
'mixing_beta': 0.7,
'conv_thr': 1.e-8,
'diago_thr_init': 5.0e-6,
'diago_full_acc': True
},
}
parameter_scf = Dict(dict=params_scf)
###### creation of the workchain ######
builder = PwBaseWorkChain.get_builder()
builder.pw.structure = structure
builder.pw.parameters = parameter_scf
builder.kpoints = kpoints
builder.pw.metadata.options.max_wallclock_seconds = \
options['max_wallclock_seconds']
builder.pw.metadata.options.resources = \
dict = options['resources']
if 'queue_name' in options:
builder.pw.metadata.options.queue_name = options['queue_name']
if 'qos' in options:
builder.pw.metadata.options.qos = options['qos']
if 'account' in options:
builder.metadata.options.account = options['account']
builder.pw.metadata.options.prepend_text = options['prepend_text']
builder.pw.code = load_code(options['code_id'])
builder.pw.pseudos = validate_and_prepare_pseudos_inputs(
builder.pw.structure, pseudo_family=Str(options['pseudo_family']))
return builder