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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #10 +/- ##
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- Coverage 52.71% 51.60% -1.11%
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Files 47 48 +1
Lines 2963 3110 +147
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+ Hits 1562 1605 +43
- Misses 1401 1505 +104 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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…ional race condition problem.
…ptions to be passed as parameters
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Should note, this now requires pymolpro == 1.3.19 (and presumably later versions) |
… from elsewhere in the docs.
robashaw
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Jun 27, 2025
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I'm back after an extended hiatus! And will be merging the three open PRs in quick succession. I can't test this fully as I don't have molpro anymore, but the code looks good.
Only comment is that we shouldn't commit "poetry.lock" files unless we've published a new package version
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Enables HF energies (HF, RHF and UHF) with a Molpro backend using the pymolpro interface. Additional methods and properties to be added.
Somewhat accidentally also updates the multiple molecule example to use a finer DFT integration grid.