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[Feature] Add Molpro as a backend via pymolpro#10

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robashaw merged 11 commits intomainfrom
pymolpro
Jun 27, 2025
Merged

[Feature] Add Molpro as a backend via pymolpro#10
robashaw merged 11 commits intomainfrom
pymolpro

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@JGrantHill
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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.

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codecov bot commented Apr 20, 2023

Codecov Report

Attention: Patch coverage is 2.22222% with 88 lines in your changes missing coverage. Please review.

Project coverage is 51.60%. Comparing base (ec76df0) to head (ef412ed).
Report is 2 commits behind head on main.

Files with missing lines Patch % Lines
basisopt/wrappers/molpro.py 0.00% 83 Missing ⚠️
basisopt/api.py 28.57% 5 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #10      +/-   ##
==========================================
- Coverage   52.71%   51.60%   -1.11%     
==========================================
  Files          47       48       +1     
  Lines        2963     3110     +147     
==========================================
+ Hits         1562     1605      +43     
- Misses       1401     1505     +104     

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@JGrantHill
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Should note, this now requires pymolpro == 1.3.19 (and presumably later versions)

@JGrantHill JGrantHill requested a review from robashaw May 15, 2023 08:58
@JGrantHill JGrantHill added this to the BasisOpt 1.1 milestone Jun 19, 2023
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@robashaw robashaw left a comment

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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

@robashaw robashaw merged commit aac98e8 into main Jun 27, 2025
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@robashaw robashaw deleted the pymolpro branch June 27, 2025 00:41
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2 participants