Пример #1
0
def cif_import(filename):
    """Import .cif file into CifData object."""
    from aiida.orm import CifData

    try:
        node, _ = CifData.get_or_create(filename)
        echo.echo_success('imported {}'.format(str(node)))
    except ValueError as err:
        echo.echo_critical(err)
Пример #2
0
    def _generate_structure_cif(cif_filepath):
        """Return a `StructureData` from a cif file."""
        from aiida.orm import CifData

        structure = CifData.get_or_create(cif_filepath)[0].get_structure()
        return structure