Wrap calls to individual components in analyses in `try...except`; add `error_mols` mechanism for reporting problem cases

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Wrap calls to individual components in analyses in `try...except`; add `error_mols` mechanism for reporting problem cases #90

Open dotsdl opened 3 years ago

dotsdl commented 3 years ago

Currently, failures in analysis generally do not give a clear indication of what molecules failure occurred on. For rare instances in which a single molecule caused the analysis to choke, we want to:

be able to identify these cases post-hoc.
be able to continue the analysis, tolerant of these cases.