Informative handling of validation script errors

[SimonBoothroyd]

Description

Currently if the CI validation logic encounters a molecule it cannot successfully parse it fails ungracefully, see here for example.

It would be useful if the try, except logic was expanded to have a case for a default exception whereby the molecule identifier (id / SMILES?) was captured along with a traceback, and the trackback reported on a per failure basis similar to the error cycling report.

Example

QCSubmit Validation Report

	submissions/2021-03-29-OpenFF-Aniline-2D-Impropers-v1.0/dataset.json.bz2
Dataset Name	OpenFF Aniline 2D Impropers v1.0
...	...
No Exceptions Raised	✖️

Tracebacks (click to expand)

------------------------------------ CCCO ------------------------------------

Traceback (most recent call last):
  File "./management/validation.py", line 347, in <module>
    main()
  File "./management/validation.py", line 333, in main
    comment = main_validation(dataset_paths)
  File "./management/validation.py", line 246, in main_validation
    dataset_validators.update(validate_dataset(data))
  File "./management/validation.py", line 75, in validate_dataset
    dataset.add_molecule(**entry, molecule=None)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openff/qcsubmit/datasets/datasets.py", line 608, in add_molecule
    **kwargs,
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openff/qcsubmit/datasets/entries.py", line 223, in __init__
    check_linear_torsions(torsion, off_molecule)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openff/qcsubmit/validators.py", line 233, in check_linear_torsions
    matches = molecule.chemical_environment_matches(linear_smarts)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openforcefield/topology/molecule.py", line 3956, in chemical_environment_matches
    matches = toolkit_registry.call("find_smarts_matches", self, smirks)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openforcefield/utils/toolkits.py", line 5799, in call
    raise e
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openforcefield/utils/toolkits.py", line 5795, in call
    return method(*args, **kwargs)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openforcefield/utils/toolkits.py", line 4579, in find_smarts_matches
    rdmol = self.to_rdkit(molecule, aromaticity_model=aromaticity_model)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openforcefield/utils/toolkits.py", line 4342, in to_rdkit
    cls._assign_rdmol_bonds_stereo(molecule, rdmol)
  File "/usr/share/miniconda/envs/validation/lib/python3.7/site-packages/openforcefield/utils/toolkits.py", line 4903, in _assign_rdmol_bonds_stereo
    assert stereo_rdbond.GetStereo() == desired_rdk_stereo_code
AssertionError

@dotsdl it would be good to get your thoughts on this.