> I write them as a nested lookahead parser, relying on end-of-sections. I
> would now rewrite in Python + a parser like ANTLR which Lezan and I used for
> NLP of phrases in ChemicalTagger. We probably need to have more heuristics
> for blocks of numbers and relate them to presumed atom counts, etc.
I would suggest using the cclib Python library, which already includes
extensive support for reading output files, and has some CML writing support:
https://cclib.github.io/
https://github.com/cclib/cclib
Even if your needs are different, there's a significant developer community
around cclib and rapidly adapt to new program versions. Several Python codes
are built on top of it (e.g., Orbkit generates electron density analysis)
Cheers,
-Geoff
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