BoothGroup / Vayesta

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

Fixes tests for recent PySCF update #54

Closed maxnus closed 2 years ago

maxnus commented 2 years ago

Fixes failing tests due to PySCF #1441

codecov-commenter commented 2 years ago

Codecov Report

Base: 66.92% // Head: 66.87% // Decreases project coverage by -0.05% :warning:

Coverage data is based on head (525b0ed) compared to base (7505c05). Patch coverage: 54.28% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #54 +/- ## ========================================== - Coverage 66.92% 66.87% -0.06% ========================================== Files 108 108 Lines 16106 16125 +19 Branches 2336 2340 +4 ========================================== + Hits 10779 10783 +4 - Misses 4694 4707 +13 - Partials 633 635 +2 ``` | [Impacted Files](https://codecov.io/gh/BoothGroup/Vayesta/pull/54?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/rpa/rirpa/NI\_eval.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/54/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ycGEvcmlycGEvTklfZXZhbC5weQ==) | `75.79% <44.44%> (-1.42%)` | :arrow_down: | | [vayesta/core/fragmentation/cas.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/54/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL2ZyYWdtZW50YXRpb24vY2FzLnB5) | `84.90% <52.94%> (-15.10%)` | :arrow_down: | | [vayesta/rpa/rirpa/RIRPA.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/54/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ycGEvcmlycGEvUklSUEEucHk=) | `58.42% <66.66%> (-0.38%)` | :arrow_down: | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup)

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