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io

Q-Chem calculator IO.

read_qchem 

read_qchem(
    directory: Path | str,
) -> tuple[Results, list[float]]

Read Q-Chem log files.

Parameters:

  • directory (Path | str) –

    The directory in which the Q-Chem calculation was run.

Returns:

  • tuple[Results, list[float]] –

    The results of the calculation and the orbital coefficients from a previous calculation.

Source code in quacc/calculators/qchem/io.py 
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def read_qchem(directory: Path | str) -> tuple[Results, list[float]]:
    """
    Read Q-Chem log files.

    Parameters
    ----------
    directory
        The directory in which the Q-Chem calculation was run.

    Returns
    -------
    tuple[Results, list[float]]
        The results of the calculation and the orbital coefficients from a previous
        calculation.
    """
    directory = Path(directory)

    with warnings.catch_warnings():
        warnings.simplefilter("ignore", category=UserWarning)
        task_doc = TaskDoc.from_directory(directory, validate_lot=False).model_dump()

    results: Results = {
        "energy": task_doc["output"]["final_energy"] * units.Hartree,
        "taskdoc": task_doc,
    }

    # Read the gradient scratch file in 8 byte chunks
    grad_scratch = directory / "131.0"
    if grad_scratch.exists() and grad_scratch.stat().st_size > 0:
        gradient = gradient_parser(directory / "131.0")

        results["forces"] = gradient * (-units.Hartree / units.Bohr)

    # Read Hessian scratch file in 8 byte chunks
    hessian_scratch = directory / "132.0"
    if hessian_scratch.exists() and hessian_scratch.stat().st_size > 0:
        reshaped_hess = hessian_parser(hessian_scratch, n_atoms=task_doc["natoms"])
        results["hessian"] = reshaped_hess * (units.Hartree / units.Bohr**2)

    # Read orbital coefficients scratch file in 8 byte chunks
    orb_scratch = directory / "53.0"
    prev_orbital_coeffs = None
    if orb_scratch.exists() and orb_scratch.stat().st_size > 0:
        prev_orbital_coeffs = orbital_coeffs_parser(orb_scratch).tolist()

    return results, prev_orbital_coeffs

write_qchem 

write_qchem(
    qc_input: QCInput,
    directory: Path | str,
    prev_orbital_coeffs: list[float] | None = None,
) -> None

Write the Q-Chem input files.

Parameters:

  • qc_input (QCInput) –

    The QCInput object.

  • directory (Path | str) –

    The directory in which to write the files.

  • prev_orbital_coeffs (list[float] | None, default: None ) –

    The orbital coefficients from a previous calculation.

Returns:

  • None –
Source code in quacc/calculators/qchem/io.py 
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def write_qchem(
    qc_input: QCInput,
    directory: Path | str,
    prev_orbital_coeffs: list[float] | None = None,
) -> None:
    """
    Write the Q-Chem input files.

    Parameters
    ----------
    qc_input
        The QCInput object.
    directory
        The directory in which to write the files.
    prev_orbital_coeffs
        The orbital coefficients from a previous calculation.

    Returns
    -------
    None
    """
    directory = Path(directory)

    if prev_orbital_coeffs:
        with Path(directory / "53.0").open(mode="wb") as file:
            for val in prev_orbital_coeffs:
                data = struct.pack("d", val)
                file.write(data)

    qc_input.write_file(directory / "mol.qin")