def define(cls, spec: CalcJobProcessSpec):
super(Symmetrise3DStructure, cls).define(spec)
spec.input("structure", valid_type=StructureData, required=False)
spec.input("cif", valid_type=DataFactory("cif"), required=False)
spec.input(
"settings",
valid_type=DataFactory("dict"),
serializer=to_aiida_type,
required=True,
validator=cls.validate_settings,
)
spec.outline(cls.validate_inputs, cls.compute)
spec.output("symmetry", valid_type=SymmetryData, required=True)
spec.output("structure", valid_type=StructureData, required=False)
spec.exit_code(
300,
"ERROR_INVALID_INPUT_RESOURCES",
message="one of either a structure or cif input must be supplied",
)
spec.exit_code(
301,
"ERROR_NON_3D_STRUCTURE",
message='the supplied structure must be 3D (i.e. have all dimensions pbc=True)"',
)
spec.exit_code(
302,
"ERROR_COMPUTE_OPTIONS",
message="idealize can only be used when standardize=True",
)
spec.exit_code(
303,
"ERROR_RESET_KIND_NAMES",
message="the kind names supplied are not compatible with the structure",
)
spec.exit_code(
304, "ERROR_NEW_STRUCTURE", message="error creating new structure"
)
spec.exit_code(
305,
"ERROR_COMPUTING_SYMMETRY",
message="error computing symmetry operations",
)
def define(cls, spec: CalcJobProcessSpec):
super(CryPropertiesWorkChain, cls).define(spec)
# Input requires either a pre-computed wavefunction (fort.9) file,
# or inputs for a Crystal Calculation
spec.input(
"wf_folder",
valid_type=(orm.FolderData, orm.RemoteData, orm.SinglefileData),
required=False,
help="the folder containing the wavefunction fort.9 file",
)
# expose_optional_inputs(spec, cls._scf_namespace, CryMainCalculation)
spec.expose_inputs(
cls._scf_class,
namespace=cls._scf_name,
namespace_options={"required": False, "populate_defaults": False},
)
spec.expose_outputs(
cls._scf_class,
namespace=cls._scf_name,
namespace_options={"required": False},
)
# available property computations
for pname, process_class in cls._cry_props.items():
spec.expose_inputs(
process_class,
namespace=pname,
exclude=["wf_folder"],
namespace_options={"required": False, "populate_defaults": False},
)
spec.expose_outputs(
process_class, namespace=pname, namespace_options={"required": False}
)
# additional input parameters
spec.input(
"check_remote",
valid_type=orm.Bool,
serializer=to_aiida_type,
required=False,
help=(
"If a RemoteData wf_folder is input, check it contains the wavefunction file, "
"before launching calculations. "
"Note, this will fail if the remote computer is not immediately available"
),
)
spec.input(
"clean_workdir",
valid_type=orm.Bool,
serializer=to_aiida_type,
required=False,
help="If `True`, work directories of all called calculation will be cleaned at the end of execution.",
)
spec.input(
"test_run",
valid_type=orm.Bool,
required=False,
serializer=to_aiida_type,
help="break off the workchain before submitting a calculation",
)
spec.outline(
cls.check_inputs,
if_(cls.check_wf_folder)(
cls.submit_scf_calculation, cls.check_scf_calculation
),
cls.submit_prop_calculations,
cls.check_prop_calculations,
)
spec.exit_code(
200,
"END_OF_TEST_RUN",
message=("Workchain ended before submitting calculation."),
)
spec.exit_code(
201,
"ERROR_NO_WF_INPUT",
message=("Neither a wf_folder nor scf calculation was supplied."),
)
spec.exit_code(
202,
"ERROR_NO_PROP_INPUT",
message=("No property calculation inputs were supplied."),
)
spec.exit_code(
203,
"ERROR_WF_FOLDER",
message=("The supplied folder does contain the wavefunction file."),
)
spec.exit_code(
210,
"ERROR_SCF_SUBMISSION_FAILED",
message=("The SCF calculation submission failed."),
)
spec.exit_code(
301, "ERROR_SCF_CALC_FAILED", message=("The SCF calculation failed.")
)
spec.exit_code(
302,
"ERROR_PROP_CALC_FAILED",
message=("One or more property calculations failed."),
)
def define(cls, spec: CalcJobProcessSpec):
super(CryMainBaseWorkChain, cls).define(spec)
spec.expose_inputs(CryCalculation, namespace=cls._calc_namespace, exclude=())
spec.input(
"{}.metadata.options.resources".format(cls._calc_namespace),
valid_type=dict,
required=False,
)
spec.input(
"basis_family",
valid_type=orm.Str,
required=False,
serializer=to_aiida_type,
help=(
"An alternative to specifying the basis sets manually: "
"one can specify the name of an existing basis set family "
"and the work chain will generate the basis sets automatically "
"based on the input structure."
),
)
spec.input(
"kpoints_distance",
valid_type=orm.Float,
required=False,
serializer=to_aiida_type,
validator=_validate_kpoint_distance,
help=(
"The minimum desired distance in 1/Å between k-points "
"in reciprocal space. "
"The explicit k-points will be generated automatically "
"by the input structure, and "
"will replace the SHRINK IS value in the input parameters."
"Note: This methods assumes "
"the PRIMITIVE unit cell is provided"
),
)
spec.input(
"kpoints_force_parity",
valid_type=orm.Bool,
required=False,
serializer=to_aiida_type,
help=(
"Optional input when constructing the k-points based "
"on a desired `kpoints_distance`. "
"Setting this to `True` will force the k-point mesh "
"to have an even number of points along each lattice vector "
"except for any non-periodic directions."
),
)
# TODO include option for symmetry calculation
spec.outline(
cls.setup,
cls.validate_parameters,
cls.validate_basis_sets,
cls.validate_resources,
while_(cls.should_run_process)(
cls.prepare_calculation,
cls.run_process,
cls.inspect_process,
),
cls.results,
)
spec.expose_outputs(CryCalculation, exclude=("retrieved", "optimisation"))
spec.exit_code(
201,
"ERROR_INVALID_INPUT_PARAMETERS",
message=(
"The parameters could not be validated " "against the jsonschema."
),
)
spec.exit_code(
202,
"ERROR_INVALID_INPUT_BASIS_SETS",
message=(
"The explicit `basis_sets` or `basis_family` "
"could not be used to get the necessary basis sets."
),
)
spec.exit_code(
204,
"ERROR_INVALID_INPUT_RESOURCES_UNDERSPECIFIED",
message=(
"The `metadata.options` did not specify both "
"`resources.num_machines` and `max_wallclock_seconds`."
),
)
spec.exit_code(
300,
"ERROR_UNRECOVERABLE_FAILURE",
message="The calculation failed with an unrecoverable error.",
)
spec.exit_code(
320,
"ERROR_INITIALIZATION_CALCULATION_FAILED",
message="The initialization calculation failed.",
)