Version 2.0 checklist #1395
Comments
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cc @langner |
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Per our discussion today these are the remaining development tasts
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The release is done at https://github.com/cclib/cclib/releases/tag/v2.0a1. I don't want to close any of the referenced issues, since they aren't fully done, so I'm repurposing this issue. |
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Out of curiosity, what is the status with 2.0? |
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We are a little behind for the official release of 2.0 although I'm not sure we set an official date. The main blocker is porting old parsers over to version 2. The things in this list (deliverables for the paper) are completed. |
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Should we mention the cclib 2.0 paper on the current README in the meantime? |
Is there a list of which parsers are left for it to be complete? |
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Good question! Here is a status update. We have started porting Gaussian, Psi4, Orca, QChem, and NBO. The attributes that have been ported to version 2 are summarized in the table below, roughly adapted from the 'development parsed data' page of the docs: The porting of the following codes has not been started: ADF, DALTON, FChk, GAMESS, GAMESSDAT, GAMESSUK, Jaguar, Molpro, Molcas, MOPAC, NWChem, Turbomole, XTB. Incorporating these codes into version 2 will likely be dictated by user interest! If you'd like more detail on anything specific, let us know! Legend:
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I still think we should be linking the new paper on the README otherwise nobody is going to cite it or know it exists. 😉 |
Things that absolutely must be done by March 30th, which is when I tag
v2.0a1on themainbranch no matter what. That's because of promises for certain functionality that will be in the paper.Everything here that's a feature/change is in the context of the new parser combinator code that's being added and not the existing monolithic classes.
Things not promised in the paper but people should be prepared for, or they'll be angry if any of this is a surprise.
I think for the output units those changes can go into the existing infrastructure too, but on the
mainbranch. When 2.0 is finally released, which is when all existing functionality is transitioned to the new parser combinators, we will switch the default branch frommastertomain.cc @oliver-s-lee This is the basic roadmap you asked for in cclib/cclib-data#166 (comment). The full 2.0 IMO is polishing whatever's in the alpha, but we reserve the right to keep adding API-breaking features, and there is no hard deadline for the final 2.0 release.
Please add stuff I am forgetting.
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