View all qcportal analysis

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

To help you get started, we’ve selected a few qcportal examples, based on popular ways it is used in public projects.

Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.

MolSSI / QCPortal / qcportal / data / data_getters.py View on Github

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)