ebcc wavefunctions

[cjcscott]

This adds CC wavefunction objects which use ebcc as a backend, rather than pyscf, along with tests for this functionality. With this we'll have a bit more flexibility in our wavefunction specifications, as it's compatible with arbitrary CC ansatzes. This is a prerequisite to making more use of coupled electron-boson clusters.

I've also included a small tweak to the pyproject.toml which allows tests tagged veryslow to be run; previously our configuration was actually blocking running these tests, even when requested.

[codecov[bot]]

Codecov Report

Patch coverage: 87.50% and project coverage change: +0.21% :tada:

Comparison is base (b63ac15) 71.57% compared to head (f2c5b5b) 71.78%.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #126 +/- ## ========================================== + Coverage 71.57% 71.78% +0.21% ========================================== Files 145 147 +2 Lines 19357 19555 +198 Branches 3111 3163 +52 ========================================== + Hits 13854 14038 +184 - Misses 4738 4748 +10 - Partials 765 769 +4 ``` | [Files Changed](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?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/qemb.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvcWVtYi5weQ==) | `72.99% <ø> (ø)` | | | [vayesta/ewf/ewf.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ld2YvZXdmLnB5) | `63.86% <ø> (-0.11%)` | :arrow_down: | | [vayesta/solver/hamiltonian.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvaGFtaWx0b25pYW4ucHk=) | `88.38% <0.00%> (-0.17%)` | :arrow_down: | | [vayesta/core/types/wf/project.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL3dmL3Byb2plY3QucHk=) | `69.81% <57.14%> (-3.11%)` | :arrow_down: | | [vayesta/core/types/ebwf/ebcc.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL2Vid2YvZWJjYy5weQ==) | `86.40% <86.40%> (ø)` | | | [vayesta/core/types/\_\_init\_\_.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL19faW5pdF9fLnB5) | `100.00% <100.00%> (ø)` | | | [vayesta/core/types/ebwf/\_\_init\_\_.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL2Vid2YvX19pbml0X18ucHk=) | `100.00% <100.00%> (ø)` | | | [vayesta/core/types/ebwf/ebwf.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3R5cGVzL2Vid2YvZWJ3Zi5weQ==) | `100.00% <100.00%> (ø)` | | | [vayesta/edmet/fragment.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9lZG1ldC9mcmFnbWVudC5weQ==) | `65.05% <100.00%> (ø)` | | | [vayesta/solver/ebcc.py](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvZWJjYy5weQ==) | `73.17% <100.00%> (-2.83%)` | :arrow_down: | | ... and [1 more](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | | ... and [1 file with indirect coverage changes](https://app.codecov.io/gh/BoothGroup/Vayesta/pull/126/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]

I'd prefer to keep the pip install ebcc dependency, I can release a minor version of ebcc

[cjcscott]

That sounds good- I thought that might be the case, but wanted to verify that was the only cause of failures before bothering you with it

[obackhouse]

done, will be live once the CI runs through

[cjcscott]

Reverted and running, I think this is complete