def define(cls, spec: CalcJobProcessSpec):
super(PropAbstractCalculation, cls).define(spec)
spec.input("metadata.options.input_file_name",
valid_type=str,
default="INPUT")
spec.input("metadata.options.input_wf_name",
valid_type=str,
default="fort.9")
spec.input("metadata.options.stdout_file_name",
valid_type=str,
default="main.out")
spec.input(
"wf_folder",
valid_type=(FolderData, RemoteData, SinglefileData),
required=True,
help="the folder containing the wavefunction fort.9 file",
)
spec.input(
"parameters",
valid_type=DataFactory("dict"),
required=True,
validator=cls.validate_parameters,
help="the input parameters to create the properties input file.",
)
# subclasses should implement
# spec.input('metadata.options.parser_name', valid_type=str, default='crystal17.')
# Unrecoverable errors: resources like the retrieved folder or its expected contents are missing
spec.exit_code(
200,
"ERROR_NO_RETRIEVED_FOLDER",
message="The retrieved folder data node could not be accessed.",
)
spec.exit_code(
210,
"ERROR_OUTPUT_FILE_MISSING",
message="the main (stdout) output file was not found",
)
spec.exit_code(
211,
"ERROR_TEMP_FOLDER_MISSING",
message="the temporary retrieved folder was not found",
)
# Unrecoverable errors: required retrieved files could not be read, parsed or are otherwise incomplete
spec.exit_code(
300,
"ERROR_PARSING_STDOUT",
message=("An error was flagged trying to parse the "
"crystal exec stdout file"),
)
spec.exit_code(
350,
"ERROR_CRYSTAL_INPUT",
message="the input file could not be read by CRYSTAL",
)
spec.exit_code(
351,
"ERROR_WAVEFUNCTION_NOT_FOUND",
message="CRYSTAL could not find the required wavefunction file",
)
spec.exit_code(
352,
"UNIT_CELL_NOT_NEUTRAL",
message="Possibly due to erroneous CHEMOD basis set modification",
)
spec.exit_code(
353,
"SHELL_SYMMETRY_ERROR",
message="Possibly due to erroneous CHEMOD basis set modification",
)
spec.exit_code(354,
"CHEMMOD_ERROR",
message="Error in CHEMOD basis set modification")
# Significant errors but calculation can be used to restart
spec.exit_code(
400,
"ERROR_OUT_OF_WALLTIME",
message=
"The calculation stopped prematurely because it ran out of walltime.",
)
spec.exit_code(
401,
"ERROR_OUT_OF_MEMORY",
message=
"The calculation stopped prematurely because it ran out of memory.",
)
spec.exit_code(
402,
"ERROR_OUT_OF_VMEMORY",
message=
"The calculation stopped prematurely because it ran out of virtual memory.",
)
spec.exit_code(
413,
"BASIS_SET_LINEARLY_DEPENDENT",
message="an error encountered usually during geometry optimisation",
)
spec.exit_code(
414,
"ERROR_SCF_ABNORMAL_END",
message="an error was encountered during an SCF computation",
)
spec.exit_code(
415,
"ERROR_MPI_ABORT",
message=
"an unknown error was encountered, causing the MPI to abort",
)
spec.exit_code(
499,
"ERROR_CRYSTAL_RUN",
message="The main crystal output file flagged an unhandled error",
)
spec.output(
cls.link_output_results,
valid_type=DataFactory("dict"),
required=True,
help="Summary Data extracted from the output file(s)",
)
spec.default_output_node = cls.link_output_results
def define(cls, spec: CalcJobProcessSpec):
super(CryAbstractCalculation, cls).define(spec)
spec.input("metadata.options.input_file_name",
valid_type=str,
default="INPUT")
spec.input("metadata.options.output_main_file_name",
valid_type=str,
default="main.out")
spec.input("metadata.options.parser_name",
valid_type=str,
default="crystal17.main")
# TODO review aiidateam/aiida_core#2997, when closed, for exit code formalization
# Unrecoverable errors: resources like the retrieved folder or its expected contents are missing
spec.exit_code(
200,
"ERROR_NO_RETRIEVED_FOLDER",
message="The retrieved folder data node could not be accessed.",
)
spec.exit_code(
210,
"ERROR_OUTPUT_FILE_MISSING",
message="the main (stdout) output file was not found",
)
spec.exit_code(
211,
"ERROR_TEMP_FOLDER_MISSING",
message="the temporary retrieved folder was not found",
)
# Unrecoverable errors: required retrieved files could not be read, parsed or are otherwise incomplete
spec.exit_code(
300,
"ERROR_PARSING_STDOUT",
message=("An error was flagged trying to parse the "
"crystal exec stdout file"),
)
spec.exit_code( # TODO is this an unrecoverable error?
301,
"ERROR_PARSING_OPTIMISATION_GEOMTRIES",
message=(
"An error occurred parsing the 'opta'/'optc' geometry files"),
)
spec.exit_code(
302,
"TESTGEOM_DIRECTIVE",
message=
("The crystal exec stdout file denoted that the run was a testgeom"
),
)
spec.exit_code(
350,
"ERROR_CRYSTAL_INPUT",
message="the input file could not be read by CRYSTAL",
)
spec.exit_code(
351,
"ERROR_WAVEFUNCTION_NOT_FOUND",
message="CRYSTAL could not find the required wavefunction file",
)
spec.exit_code(
352,
"UNIT_CELL_NOT_NEUTRAL",
message="Possibly due to erroneous CHEMOD basis set modification",
)
spec.exit_code(
353,
"SHELL_SYMMETRY_ERROR",
message="Possibly due to erroneous CHEMOD basis set modification",
)
spec.exit_code(354,
"CHEMMOD_ERROR",
message="Error in CHEMOD basis set modification")
# Significant errors but calculation can be used to restart
spec.exit_code(
400,
"ERROR_OUT_OF_WALLTIME",
message=
"The calculation stopped prematurely because it ran out of walltime.",
)
spec.exit_code(
401,
"ERROR_OUT_OF_MEMORY",
message=
"The calculation stopped prematurely because it ran out of memory.",
)
spec.exit_code(
402,
"ERROR_OUT_OF_VMEMORY",
message=
"The calculation stopped prematurely because it ran out of virtual memory.",
)
spec.exit_code(
411,
"UNCONVERGED_SCF",
message=
"SCF convergence did not finalise (usually due to reaching step limit)",
)
spec.exit_code(
412,
"UNCONVERGED_GEOMETRY",
message=
"Geometry convergence did not finalise (usually due to reaching step limit)",
)
spec.exit_code(
413,
"BASIS_SET_LINEARLY_DEPENDENT",
message="an error encountered usually during geometry optimisation",
)
spec.exit_code(
414,
"ERROR_SCF_ABNORMAL_END",
message="an error was encountered during an SCF computation",
)
spec.exit_code(
415,
"ERROR_MPI_ABORT",
message=
"an unknown error was encountered, causing the MPI to abort",
)
spec.exit_code(
499,
"ERROR_CRYSTAL_RUN",
message="The main crystal output file flagged an unhandled error",
)
# errors in symmetry node consistency checks
spec.exit_code(
510,
"ERROR_SYMMETRY_INCONSISTENCY",
message=("inconsistency in the input and output symmetry"),
)
spec.exit_code(
520,
"ERROR_SYMMETRY_NOT_FOUND",
message=("primitive symmops were not found in the output file"),
)
spec.output(
cls.link_output_results,
valid_type=DataFactory("dict"),
required=True,
help="the data extracted from the main output file",
)
spec.default_output_node = cls.link_output_results
spec.output(
cls.link_output_structure,
valid_type=DataFactory("structure"),
required=False,
help="the structure output from the calculation",
)
spec.output(
cls.link_output_symmetry,
valid_type=DataFactory("crystal17.symmetry"),
required=False,
help="the symmetry data from the calculation",
)