BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
32 stars 7 forks source link

Refactors solver/__init__.py #141

Closed maxnus closed 2 months ago

maxnus commented 1 year ago

Fixing cluster dump examples (#138), making all solver strings case-sensitive, and hopefully not breaking anything...

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 69.76% and project coverage change: -0.02% :warning:

Comparison is base (29b945b) 71.53% compared to head (02df0f0) 71.51%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #141 +/- ## ========================================== - Coverage 71.53% 71.51% -0.02% ========================================== Files 152 152 Lines 20159 20130 -29 Branches 3343 3327 -16 ========================================== - Hits 14420 14396 -24 + Misses 4906 4902 -4 + Partials 833 832 -1 ``` | [Files Changed](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/141?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/solver/\_\_init\_\_.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/141?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvX19pbml0X18ucHk=) | `74.57% <66.66%> (-2.70%)` | :arrow_down: | | [vayesta/core/qemb/fragment.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/141?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvZnJhZ21lbnQucHk=) | `76.29% <100.00%> (ø)` | | | [vayesta/core/qemb/qemb.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/141?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvcWVtYi5weQ==) | `73.83% <100.00%> (ø)` | | | [vayesta/edmet/edmet.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/141?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9lZG1ldC9lZG1ldC5weQ==) | `78.46% <100.00%> (ø)` | | | [vayesta/edmet/fragment.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/141?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9lZG1ldC9mcmFnbWVudC5weQ==) | `65.01% <100.00%> (ø)` | |

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