Internal server error when using propagate_wfn using psi4 instead of Terachem

jandestrada commented 12 months ago

from qcio import Molecule, ProgramInput, DualProgramInput

from chemcloud import CCClient

d = {'extras': {},
 'symbols': ['O', 'H', 'H'],
 'geometry': [[1.6549551458827496, -0.26127151435405793, 0.03492994026370258],
  [3.727615759920517, -0.1065896331640286, 0.06743299776432625],
  [1.113082998114264, 1.7026627531267413, 0.44760832206429835]],
 'charge': 0,
 'multiplicity': 1,
 'identifiers': {'extras': {},
  'name_IUPAC': None,
  'name_common': None,
  'smiles': None,
  'inchi': None,
  'inchikey': None,
  'canonical_explicit_hydrogen_smiles': None,
  'canonical_isomeric_explicit_hydrogen_mapped_smiles': None,
  'canonical_isomeric_explicit_hydrogen_smiles': None,
  'canonical_isomeric_smiles': None,
  'canonical_smiles': None,
  'pubchem_cid': None,
  'pubchem_sid': None,
  'pubchem_conformerid': None},
 'connectivity': []}

water = Molecule(**d)

client = CCClient()

opt_input = DualProgramInput(
                calctype="optimization",
                molecule=water,
                keywords={},
                subprogram='psi4',
                subprogram_args={'model':{'method':'b3lyp','basis':'6-31g'}, 'keywords':{}}
            )

#### this will cause internal server error
future_result = client.compute("geometric", opt_input, propagate_wfn=True)

#### this will NOT cause internal server error
future_result = client.compute("geometric", opt_input, propagate_wfn=False)

output = future_result.get()
print(output.stdout)
print(output)
# The energy value requested
print(output.return_result)
print(output.files.keys())

coltonbh commented 11 months ago

Fixed with https://github.com/mtzgroup/chemcloud-server/pull/91

coltonbh commented 11 months ago

@jandestrada pushed to production now and fix is live.

mtzgroup / chemcloud-client

Internal server error when using propagate_wfn using psi4 instead of Terachem #46