Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c18bb6d) 41.06% compared to head (a5e4aae) 41.06%.

@@           Coverage Diff           @@
##             main     #231   +/-   ##
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  Coverage   41.06%   41.06%           
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  Files          33       33           
  Lines        2920     2920           
  Branches     1318     1318           
=======================================
  Hits         1199     1199           
  Misses       1013     1013           
  Partials      708      708           

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Probably needs to wait for #225

Agreed. We also planned to wait for the publication of the actinide paper until we make an "official" new release.

If the paper publication is blocking a minor version release, I would insist on creating patch release by cherry-picking the bugfix for pyscf.

The paper should not take too long (definitely January), and we could also release after submission. But if the release of the PySCF patch is urgent, I am fine with your suggestion.

Hello @awvwgk - Looking things over, it seems with #225, #220, #248 and #254, we have some really nice features and a couple of important bugfixes, it would be good to do a new release. Do you have anything in mind that needs to be done before a release? Is there anything I can help with?