I’m trying to get psi4 working from my docker image and running into an issue where it is unable to pass the dictionary representation of the molecule into the pyc molecule module, saying it’s cannot cast it to a C++ type. The issue seems somewhat opaque to me, as I am not able to replicate it locally. Is this an issue with how I’ve compiled the code or the compilers I’m using?
geom = 'O\t0.000000000000000\t-0.059631000000000\t0.103283921706140\nH\t0.000000000000000\t0.899507863159031\t-0.031515320799155\nH\t0.000000000000000\t-0.422460863159031\t-0.794754320799155\nsymmetry c1\nunits angstrom\n0 1\nno_reorient' name = 'default' def geometry(geom, name="default"): """Function to create a molecule object of name *name* from the geometry in string *geom*. Permitted for user use but deprecated in driver in favor of explicit molecule-passing. Comments within the string are filtered. """ molrec = qcel.molparse.from_string( geom, enable_qm=True, missing_enabled_return_qm='minimal', enable_efp=True, missing_enabled_return_efp='none') > molecule = core.Molecule.from_dict(molrec['qm']) E RuntimeError: Unable to cast Python instance to C++ type (compile in debug mode for details) /calculators/psi4/psi4-1.3.2/lib/psi4/driver/molutil.py:252: RuntimeError