BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
33 stars 8 forks source link

Update setup configuration for PEP 518 #97

Closed obackhouse closed 1 year ago

obackhouse commented 1 year ago

Updates the setup configuration files so they're mostly contained in a pyproject.toml, with the compiled parts still handled in setup.py. Means fewer .ini, .cfg, .rc files floating around.

Wait on #92 and #96 (will probably fail tests for now)

obackhouse commented 1 year ago

I don't think there's any way to get rid of MANIFEST.in if you're using setuptools, so that stays. setup.py still stays because it handles the compilation, but everything else is in pyproject.toml.

Do we need CHANGELOG? Tagged releases have their own changelog so it seems unnecessary.

codecov-commenter commented 1 year ago

Codecov Report

Patch coverage has no change and project coverage change: -72.00 :warning:

Comparison is base (10db358) 71.99% compared to head (d1324d1) 0.00%.

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Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #97 +/- ## ========================================== - Coverage 71.99% 0.00% -72.00% ========================================== Files 138 138 Lines 18402 18399 -3 Branches 2578 0 -2578 ========================================== - Hits 13248 0 -13248 - Misses 4424 18399 +13975 + Partials 730 0 -730 ``` [see 130 files with indirect coverage changes](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/97/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup)

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obackhouse commented 1 year ago

This can be merged, but I do think that CHANGELOG should be removed, but it has a draft changelog for 1.0.2 so I will leave it there for now