Closed jandestrada closed 11 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())
Fixed with https://github.com/mtzgroup/chemcloud-server/pull/91
@jandestrada pushed to production now and fix is live.