422 Client Error

[mattholc]

Description

Trying to optimize parameters for a single molecule using bespokefit.

Software versions

The following code block executes in the first environment but leads to a psi4 error (registered with QCEngine but cannot be used), and in the second environment gives a 422 Client error.

• Which operating system and version are you using?
• How did you install BespokeFit?
• Are you using Apple Silicon? If so, are you running BespokeFit in Rosetta or directly?
• What is the output of running conda list?

Output of conda list

environments attached
env2.txt

env1.txt

[j-wags]

I think the inputs and code block are missing here

[mattholc]

The code is basically copied from the quick start guide. In terms of the input mol I'd rather not share chemical structure.

# general imports
import parmed
import logging
import numpy as np

# OpenMM imports
from openmm import *
from openmm.app import *
from openmm.unit import *

# OpenFF-toolkit imports
from openff.toolkit import Molecule
from openff.toolkit import Topology as offTopology
from openff.units.openmm import to_openmm as offquantity_to_openmm

# RDKit imports
from rdkit.Chem import SDMolSupplier
from rdkit import Chem
from rdkit.Chem import AllChem


from openff.toolkit.typing.engines.smirnoff import ForceField

from openff.bespokefit.workflows import BespokeWorkflowFactory
from openff.bespokefit.schema.targets import TorsionProfileTargetSchema
from openff.qcsubmit.common_structures import QCSpec
from openff.bespokefit.utilities.smirks import SMIRKSettings
from openff.bespokefit.schema.optimizers import ForceBalanceSchema
from openff.bespokefit.schema.smirnoff import  ProperTorsionHyperparameters
from openff.bespokefit.executor import BespokeExecutor, BespokeWorkerConfig
from openff.bespokefit.executor.client import BespokeFitClient, Settings

mol_off = Molecule.from_file('mol.sdf')
mol_off.assign_partial_charges("gasteiger")

ff = ForceField("./openff-2.2.1.offxml")
ff.create_openmm_system(mol_off.to_topology(),charge_from_molecules=[mol_off])

factory = BespokeWorkflowFactory()
factory.initial_force_field = "./openff-2.2.1.offxml"
factory.target_torsion_smirks = ['[#8]~[#5:1]~[#8:2]~[#1]']
factory.target_templates = [TorsionProfileTargetSchema()]
factory.default_qc_specs = [QCSpec()]
factory.smirk_settings = SMIRKSettings(
    expand_torsion_terms=True,
    generate_bespoke_terms=True,
)
factory.optimizer = ForceBalanceSchema()
factory.parameter_hyperparameters = [ProperTorsionHyperparameters()]
factory.fragmentation_engine = None

workflow = factory.optimization_schema_from_molecule(mol_off)
executor = BespokeExecutor(
    # Configure the workers that will fragment larger molecules
    n_fragmenter_workers=1,
    fragmenter_worker_config=BespokeWorkerConfig(n_cores=1),
    # Configure the workers that will generate any needed QC
    # reference data such as 1D torsion scans
    n_qc_compute_workers=1,
    qc_compute_worker_config=BespokeWorkerConfig(n_cores="auto"),
    # Configure the workers that will perform the final optimization
    # using the specified engine such as ForceBalance
    n_optimizer_workers=1,
    optimizer_worker_config=BespokeWorkerConfig(n_cores=1),
)
client = BespokeFitClient(settings=Settings())

with executor:
    task_id = client.submit_optimization(input_schema=workflow)
    output = client.wait_until_complete(optimization_id=task_id)

422 error is:
`---------------------------------------------------------------------------
HTTPError Traceback (most recent call last)
Cell In[18], line 6
3 client = BespokeFitClient(settings=Settings())
5 with executor:
----> 6 task_id = client.submit_optimization(input_schema=workflow)
7 output = client.wait_until_complete(optimization_id=task_id)

File ~/openff-bespokefit/openff/bespokefit/executor/client.py:180, in BespokeFitClient.submit_optimization(self, input_schema)
168 """Submits a new bespoke fitting workflow to the executor.
169
170 Args:
(...) 174 The unique ID assigned to the optimization to perform.
175 """
176 request = self._session.post(
177 self.coordinator_url,
178 data=CoordinatorPOSTBody(input_schema=input_schema).json(),
179 )
--> 180 request.raise_for_status()
182 return CoordinatorPOSTResponse.parse_raw(request.text).id

File ~/micromamba/envs/openff-bespokefit/lib/python3.12/site-packages/requests/models.py:1024, in Response.raise_for_status(self)
1019 http_error_msg = (
1020 f"{self.status_code} Server Error: {reason} for url: {self.url}"
1021 )
1023 if http_error_msg:
-> 1024 raise HTTPError(http_error_msg, response=self)

HTTPError: 422 Client Error: Unprocessable Entity for url: http://127.0.0.1:8000/api/v1/tasks`