add a parser for cosmors files, add NMR parsing to gaussian

QuantumPioneer / FastLogfileParser

Parse Computational Chemistry Logfiles, But Fast-ly

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add a parser for cosmors files, add NMR parsing to gaussian #12

Closed JacksonBurns closed 3 weeks ago

JacksonBurns commented 2 months ago

Currently getting the volume, area, and energy

JacksonBurns commented 2 months ago

@oscarwumit please review and let me know if it needs any changes. We can merge this into the initial release branch and then write the database part of the code afterward.

oscarwumit commented 2 months ago

@JacksonBurns Thanks a lot. Please take a look at some minor comments.

JacksonBurns commented 2 months ago

@oscarwumit I don't see any comments

oscarwumit commented 1 month ago

That is weird. I can see them on my end. Can you take a look at the following screenshot? Thank you.

JacksonBurns commented 1 month ago

@shihchengli can you review and let me know how the NMR parsing looks?