BoothGroup / Vayesta

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

Changes default DMET energy #48

Closed maxnus closed 2 years ago

codecov-commenter commented 2 years ago

Codecov Report

Base: 66.79% // Head: 66.74% // Decreases project coverage by -0.04% :warning:

Coverage data is based on head (08c4ea2) compared to base (bb84497). Patch coverage: 67.56% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #48 +/- ## ========================================== - Coverage 66.79% 66.74% -0.05% ========================================== Files 108 108 Lines 16118 16114 -4 Branches 2348 2285 -63 ========================================== - Hits 10766 10756 -10 - Misses 4713 4728 +15 + Partials 639 630 -9 ``` | [Impacted Files](https://codecov.io/gh/BoothGroup/Vayesta/pull/48?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/ewf/ewf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ld2YvZXdmLnB5) | `63.18% <50.00%> (-1.45%)` | :arrow_down: | | [vayesta/core/qemb/fragment.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvZnJhZ21lbnQucHk=) | `78.34% <80.00%> (+0.13%)` | :arrow_up: | | [vayesta/core/qemb/ufragment.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvdWZyYWdtZW50LnB5) | `84.67% <85.71%> (+0.86%)` | :arrow_up: | | [vayesta/core/qemb/qemb.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvcWVtYi5weQ==) | `67.47% <100.00%> (-0.05%)` | :arrow_down: | | [vayesta/solver/solver.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvc29sdmVyLnB5) | `51.48% <0.00%> (-0.50%)` | :arrow_down: | | [vayesta/core/vlog.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3Zsb2cucHk=) | `81.10% <0.00%> (-0.15%)` | :arrow_down: | | [vayesta/mpi/rma.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvcm1hLnB5) | `28.66% <0.00%> (ø)` | | | [vayesta/misc/cubefile.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9taXNjL2N1YmVmaWxlLnB5) | `21.62% <0.00%> (ø)` | | | [vayesta/mpi/interface.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvaW50ZXJmYWNlLnB5) | `40.00% <0.00%> (ø)` | | | ... and [2 more](https://codecov.io/gh/BoothGroup/Vayesta/pull/48/diff?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | | 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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