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@lukas-paetow regarding the Serenity parser:
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Before merging the remaining PRs which target more difficult to parse attributes, can tests be added for the existing attributes?
https://cclib.github.io/development.html#testing
We are starting to add a lot of code that is not covered. -
Molecular Orbital Information #1675 requires some discussion regarding the MO coefficients being parsed from h5 file. We are going to discuss this at the dev meeting this week and update here.
lukas-paetow