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Description
The PR makes changes to move towards packaging FriendZone as an explicit python library by adding the pyproject.toml and related updates to .gitignore.

Changes are also made to the CMake build and the friends.py module to check for Python dependencies in a more Pythonic fashion.

@jwaldrop107 jwaldrop107 marked this pull request as draft November 11, 2025 23:20
ryanmrichard
ryanmrichard previously approved these changes Nov 12, 2025
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@ryanmrichard and @zachcran, this has morphed into a larger refactor than I originally intended. I've tried to update the code to differentiate between the interfaces (ASE and MolSSI) and backends (just NWChem for now), and to behave according to which combinations are available.

@jwaldrop107 jwaldrop107 marked this pull request as ready for review November 12, 2025 04:33
@jwaldrop107 jwaldrop107 requested a review from zachcran November 12, 2025 04:33
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@zachcran zachcran left a comment

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Overall, looks good. The most important suggestions are for the testing strategy, but I also came across a few nits to pick at in the other files. Feel free to ignore some of these suggestions, but please reply saying so and don't resolve the thread. Otherwise it can be really hard to find them again sometimes or it might seem like you missed it!

For a few of the comments, I may not have pointed every instance of the issue, so make sure to do a once-over checking for it elsewhere if it seems like something that might pop up in other places.

@jwaldrop107 jwaldrop107 enabled auto-merge (squash) November 13, 2025 22:12
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LGTM

@jwaldrop107 jwaldrop107 merged commit a226a7d into master Nov 14, 2025
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@jwaldrop107 jwaldrop107 deleted the python_package branch November 14, 2025 22:03
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4 participants