V1.0.2

[maxnus]

WIP

[codecov-commenter]

Codecov Report

Patch coverage: 82.70% and project coverage change: +2.85 :tada:

Comparison is base (b150f96) 68.85% compared to head (edb1627) 71.70%.

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Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #65 +/- ## ========================================== + Coverage 68.85% 71.70% +2.85% ========================================== Files 119 133 +14 Lines 16854 18452 +1598 Branches 2463 2573 +110 ========================================== + Hits 11604 13231 +1627 + Misses 4534 4487 -47 - Partials 716 734 +18 ``` | [Impacted Files](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/core/qemb/ufragment.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvdWZyYWdtZW50LnB5) | `84.05% <0.00%> (-1.35%)` | :arrow_down: | | [vayesta/core/symmetry/group.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3N5bW1ldHJ5L2dyb3VwLnB5) | `77.77% <ø> (ø)` | | | [vayesta/mpi/scf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvc2NmLnB5) | `19.35% <15.00%> (-2.08%)` | :arrow_down: | | [vayesta/ewf/uewf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ld2YvdWV3Zi5weQ==) | `86.50% <25.00%> (-3.56%)` | :arrow_down: | | [vayesta/misc/molecules/molecules.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9taXNjL21vbGVjdWxlcy9tb2xlY3VsZXMucHk=) | `57.31% <27.58%> (-8.16%)` | :arrow_down: | | [vayesta/core/types/wf/hf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL3dmL2hmLnB5) | `36.58% <36.58%> (ø)` | | | [vayesta/core/scmf/scmf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3NjbWYvc2NtZi5weQ==) | `93.82% <40.00%> (-3.58%)` | :arrow_down: | | [vayesta/core/qemb/qemb.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvcWVtYi5weQ==) | `73.34% <62.06%> (+2.41%)` | :arrow_up: | | [vayesta/mpi/interface.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvaW50ZXJmYWNlLnB5) | `38.35% <66.66%> (+0.59%)` | :arrow_up: | | [vayesta/solver/mp2.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvbXAyLnB5) | `58.86% <66.66%> (+0.15%)` | :arrow_up: | | ... and [35 more](https://codecov.io/gh/BoothGroup/Vayesta/pull/65?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | | ... and [7 files with indirect coverage changes](https://codecov.io/gh/BoothGroup/Vayesta/pull/65/indirect-changes?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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[maxnus]

I will probably just change most of the tests to use the legacy bath options, rather than update the test value, and add a single test for the projected bath - over time we can update the tests

[ghb24]

Sounds good - thanks.

[maxnus]

I'm also gonna change the example, since in the Li2 molecule the DMET bath orbital is maximally entangled, such that the projection has no effect 😅

[cjcscott]

Hello! I just wanted to check what the status is on this PR and whether it's stable/planning to be merged? Having the core.types.wf refactor in master would be useful for avoiding painful merges with other developments- if there's other functionality in here which needs some more tweaks I could cherrypick those changes into a separate branch?

[maxnus]

Hi Charlie, I think in principal this can merged, I was just waiting for #69 - however, maybe it's better to merge this now as you said and rebase #69 onto master or a new dev branch...?

[obackhouse]

Hi Charlie, I think in principal this can merged, I was just waiting for #69 - however, maybe it's better to merge this now as you said and rebase #69 onto master or a new dev branch...?

69 still needs quite some thought to actually get it functional, and then significant refactoring to clean it up once it's working - so I wouldn't wait on it