Having Openeye installed with no license kills the server

[jthorton]

Description
Running a bespokefit server in an environment with openeye installed but not licensed causes the server to die while creating a canonical ordering of the molecule for the qcgeneration stage.

Reproduction

launch a bespokefit server
openff-bespoke executor launch
submit a molecule
openff-bespoke executor submit --smiles 'CCCCO' --workflow debug
watch the progress
openff-bespoke executor watch --id 1

Output

[task id=1] transitioned from waiting -> running
[task id=1] fragmentation transitioned from waiting -> success
ERROR:    Exception in ASGI application
Traceback (most recent call last):
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/uvicorn/protocols/http/h11_impl.py", line 428, in run_asgi
    result = await app(  # type: ignore[func-returns-value]
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/uvicorn/middleware/proxy_headers.py", line 78, in __call__
    return await self.app(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/fastapi/applications.py", line 270, in __call__
    await super().__call__(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/applications.py", line 124, in __call__
    await self.middleware_stack(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/middleware/errors.py", line 184, in __call__
    raise exc
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/middleware/errors.py", line 162, in __call__
    await self.app(scope, receive, _send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/middleware/cors.py", line 84, in __call__
    await self.app(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/middleware/exceptions.py", line 75, in __call__
    raise exc
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/middleware/exceptions.py", line 64, in __call__
    await self.app(scope, receive, sender)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/fastapi/middleware/asyncexitstack.py", line 21, in __call__
    raise e
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/fastapi/middleware/asyncexitstack.py", line 18, in __call__
    await self.app(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/routing.py", line 680, in __call__
    await route.handle(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/routing.py", line 275, in handle
    await self.app(scope, receive, send)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/routing.py", line 65, in app
    response = await func(request)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/fastapi/routing.py", line 235, in app
    raw_response = await run_endpoint_function(
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/fastapi/routing.py", line 163, in run_endpoint_function
    return await run_in_threadpool(dependant.call, **values)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/starlette/concurrency.py", line 41, in run_in_threadpool
    return await anyio.to_thread.run_sync(func, *args)
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/anyio/to_thread.py", line 33, in run_sync
    return await get_asynclib().run_sync_in_worker_thread(
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/anyio/_backends/_asyncio.py", line 877, in run_sync_in_worker_thread
    return await future
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/anyio/_backends/_asyncio.py", line 807, in run
    result = context.run(func, *args)
  File "/home/b6056633/programs/openff-bespokefit/openff/bespokefit/executor/services/qcgenerator/app.py", line 88, in post_qc_result
    task_id = cached_compute_task(body.input_schema, redis_connection)
  File "/home/b6056633/programs/openff-bespokefit/openff/bespokefit/executor/services/qcgenerator/cache.py", line 68, in cached_compute_task
    task = _canonicalize_task(task)
  File "/home/b6056633/programs/openff-bespokefit/openff/bespokefit/executor/services/qcgenerator/cache.py", line 18, in _canonicalize_task
    canonical_molecule = canonical_order_atoms(
  File "/home/b6056633/programs/openff-bespokefit/openff/bespokefit/utilities/molecule.py", line 72, in canonical_order_atoms
    atom_order = _oe_canonical_atom_order(molecule)
  File "/home/b6056633/programs/openff-bespokefit/openff/bespokefit/utilities/molecule.py", line 37, in _oe_canonical_atom_order
    oe_mol: oechem.OEMol = molecule.to_openeye()
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/openff/toolkit/topology/molecule.py", line 5048, in to_openeye
    return toolkit_registry.call(
  File "/home/b6056633/micromamba/envs/bespokefit/lib/python3.9/site-packages/openff/toolkit/utils/toolkit_registry.py", line 370, in call
    raise ValueError(msg)
ValueError: No registered toolkits can provide the capability "to_openeye" for args "(Molecule with name '' and SMILES '[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H]',)" and kwargs "{'aromaticity_model': 'O
EAroModel_MDL'}"
Available toolkits are: [ToolkitWrapper around The RDKit version 2023.03.2, ToolkitWrapper around AmberTools version 22.0, ToolkitWrapper around Built-in Toolkit version None]

Fix
The molecule utility functions need to check that openeye is licensed and raise and error if not.

Software versions

• Which operating system and version are you using? Ubuntu 20.04.5 LTS (Focal Fossa)
• How did you install BespokeFit? mamba install 'openff-bespokefit>=0.2' -c conda-forge
• Are you using Apple Silicon? If so, are you running BespokeFit in Rosetta (osx-64) or natively (osx-arm64)? no
• What is the output of running conda list?

Output of conda list

Please place the output of conda list here

[mattwthompson]

Might be useful: https://github.com/openforcefield/openff-utilities/blob/v0.1.8/openff/utilities/utilities.py#L87