How to use the qcportal.models.common_models.Molecule function in qcportal

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github MolSSI / QCPortal / qcportal / data / data_getters.py View on Github external
def get_molecule(name, orient=True):
    """
    Returns a Molecule object from the available stored objects.
    """
    fname = get_file_name("molecules", name)
    if not fname:
        raise OSError("File: {}/{} not found".format("molecules", name))

    return Molecule.from_file(fname, orient=orient)

qcportal

A distributed compute and database platform for quantum chemistry.

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Latest version published 5 months ago

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