How to use the qcengine.exceptions.ResourceError function in qcengine

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github MolSSI / QCEngine / qcengine / programs / View on Github external
for fl, contents in outfiles.items():
            if contents is not None:
                # LOG text += f'\n  DFTD3 scratch file {fl} has been read.\n'

        # parse energy output (could go further and break into E6, E8, E10 and Cn coeff)
        real = np.array(input_model.molecule.real)
        full_nat = real.shape[0]
        real_nat = np.sum(real)

        for ln in stdout.splitlines():
            if re.match(" Edisp /kcal,au", ln):
                ene = Decimal(ln.split()[3])
            elif re.match(r" E6\(ABC\) \"   :", ln):  # c. v3.2.0
                raise ResourceError("Cannot process ATM results from DFTD3 prior to v3.2.1.")
            elif re.match(r""" E6\(ABC\) /kcal,au:""", ln):
                atm = Decimal(ln.split()[-1])
            elif re.match(" normal termination of dftd3", ln):
            if not ((real_nat == 1) and (input_model.driver == "gradient")):
                raise UnknownError(
                    f"Unsuccessful run. Check input, particularly geometry in [a0]. Model: {input_model.model}"

        # parse gradient output
        # * DFTD3 crashes on one-atom gradients. Avoid the error (above) and just force the correct result (below).
        if outfiles["dftd3_gradient"] is not None:
            srealgrad = outfiles["dftd3_gradient"].replace("D", "E")
            realgrad = np.fromstring(srealgrad, count=3 * real_nat, sep=" ").reshape((-1, 3))
        elif real_nat == 1:
github MolSSI / QCEngine / qcengine / programs / View on Github external
if output_data["success"] is False:
                        error_message = output_data["error"]["error_message"]
                        error_type = output_data["error"]["error_type"]
                        compute_success = True
                    error_message = output["stderr"]
                    error_type = "execution_error"

        # Dispatch errors, PSIO Errors are not recoverable for future runs
        if compute_success is False:

            if "PSIO Error" in error_message:
                if "scratch directory" in error_message:
                    # Psi4 cannot access the folder or file
                    raise ResourceError(error_message)
                    # Likely a random error, worth retrying
                    raise RandomError(error_message)
            elif ("SIGSEV" in error_message) or ("SIGSEGV" in error_message) or ("segmentation fault" in error_message):
                raise RandomError(error_message)
            elif ("TypeError: set_global_option" in error_message) or (error_type == "ValidationError"):
                raise InputError(error_message)
            elif "RHF reference is only for singlets" in error_message:
                raise InputError(error_message)
                raise UnknownError(error_message)

        # Reset basis
        output_data["model"]["basis"] = old_basis

        # Move several pieces up a level
github MolSSI / QCEngine / qcengine / programs / View on Github external
def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicResult":
        from ..testing import is_program_new_enough


        if not is_program_new_enough("mp2d", "1.1"):
            raise ResourceError(f"MP2D version '{self.get_version()}' too old. Please update to at least '1.1'.")

        job_inputs = self.build_input(input_model, config)

        success, dexe = self.execute(job_inputs)

        if success:
            dexe["outfiles"]["stdout"] = dexe["stdout"]
            dexe["outfiles"]["stderr"] = dexe["stderr"]
            output_model = self.parse_output(dexe["outfiles"], input_model)

            output_model = input_model
            output_model["error"] = {"error_type": "execution_error", "error_message": dexe["stderr"]}

        return output_model
github MolSSI / QCEngine / qcengine / programs / View on Github external
def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicResult":
        Runs Psi4 in API mode
        pversion = parse_version(self.get_version())

        if pversion < parse_version("1.2"):
            raise ResourceError("Psi4 version '{}' not understood.".format(self.get_version()))

        # Location resolution order config.scratch_dir, $PSI_SCRATCH, /tmp
        parent = config.scratch_directory
        if parent is None:
            parent = os.environ.get("PSI_SCRATCH", None)

        error_type = None
        error_message = None
        compute_success = False

        # Basis must not be None for HF3c
        old_basis = input_model.model.basis
        input_model.model.__dict__["basis"] = old_basis or ""

        with temporary_directory(parent=parent, suffix="_psi_scratch") as tmpdir:
github MolSSI / QCEngine / qcengine / programs / View on Github external
def compute(self, input_data: "AtomicInput", config: "TaskConfig") -> "AtomicResult":
        Runs TorchANI in FF typing

        # Check if existings and version
        if parse_version(self.get_version()) < parse_version("0.9"):
            raise ResourceError("QCEngine's TorchANI wrapper requires version 0.9 or greater.")

        import torch
        import torchani
        import numpy as np

        device = torch.device("cpu")

        # Failure flag
        ret_data = {"success": False}

        # Build model
        model = self.get_model(input_data.model.method)
        if model is False:
            raise InputError("TorchANI only accepts the ANI1x or ANI1ccx method.")

        # Build species
github MolSSI / QCEngine / qcengine / programs / View on Github external
``True`` Do raise error if program not found. ``False`` is handy for
        the specialized case of calling non-execution methods (like parsing for testing)
        on the returned ``Harness``.

    name = name.lower()

    if name not in programs:
        raise InputError(f"Program {name} is not registered to QCEngine.")

    ret = programs[name]
    if check:
        except ModuleNotFoundError as err:
            raise ResourceError(f"Program {name} is registered with QCEngine, but cannot be found.") from err

    return ret
github MolSSI / QCEngine / qcengine / procedures / View on Github external
def get_procedure(name: str) -> "ProcedureHarness":
    Returns a procedures executor class

    name = name.lower()

    if name not in procedures:
        raise InputError(f"Procedure {name} is not registered to QCEngine.")

    ret = procedures[name]
    if not ret.found():
        raise ResourceError(f"Procedure {name} is registered with QCEngine, but cannot be found.")

    return ret