Merge dev branch

[maxnus]

• Adds option for creating secondary fragments (e.g. CCSD+MP2 fragments). See examples/ewf/molecules/07-secondary-fragments.py.

• Adds example for tailoring a CCSD fragment with FCI (see examples/ewf/molecules/24-tailor-with-fragments.py.

• Removes printing of logo in interactive sessions.

• Renames project_t2 options of BNO bath to project_dmet - adds additional options.

• Adds flags attribute to fragments. These can be used to store the state of or further categorize fragments. In contrast to the opts attribute, they are not meant for the user to set options.

• adds copy() method to fragment class.

• Decreases default DMET threshold from 1e-6 to 1e-8.

• Removes t_as_lambda as CCSD solver option and changes default for solve_lambda CCSD solver option to True. t_as_lambda is still present as an optional argument to various RDM routines.

• Adds filtering according to options or flags in Embedding.get_fragments.

• Adds davidson_only with default True to FCI solver.

• Adds support for inter-cluster MP2 (ICMP2) in combination with secondary fragments.

• Adds support for global 2-DM from mixed CCSD/MP2 fragments (experimental!)

• Adds TestSet class to vayesta/misc/gmtkn55 and adds testset tests to vayesta/tests/testsets.

• Adds CISD intial guess for FCI solver.

[codecov-commenter]

Codecov Report

Base: 66.87% // Head: 67.26% // Increases project coverage by +0.39% :tada:

Coverage data is based on head (c0da337) compared to base (4c9965c). Patch coverage: 60.15% of modified lines in pull request are covered.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #53 +/- ## ========================================== + Coverage 66.87% 67.26% +0.39% ========================================== Files 108 108 Lines 16126 16261 +135 Branches 2340 2359 +19 ========================================== + Hits 10784 10938 +154 + Misses 4707 4673 -34 - Partials 635 650 +15 ``` | [Impacted Files](https://codecov.io/gh/BoothGroup/Vayesta/pull/53?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup) | Coverage Δ | | |---|---|---| | [vayesta/core/ao2mo/helper.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL2FvMm1vL2hlbHBlci5weQ==) | `74.92% <ø> (+0.29%)` | :arrow_up: | | [vayesta/mpi/scf.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9tcGkvc2NmLnB5) | `17.14% <ø> (ø)` | | | [vayesta/solver/cisd.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvY2lzZC5weQ==) | `69.33% <ø> (ø)` | | | [vayesta/solver/coupling.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvY291cGxpbmcucHk=) | `5.03% <0.00%> (-0.08%)` | :arrow_down: | | [vayesta/solver/mp2.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvbXAyLnB5) | `58.70% <ø> (ø)` | | | [vayesta/core/fragmentation/fragmentation.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL2ZyYWdtZW50YXRpb24vZnJhZ21lbnRhdGlvbi5weQ==) | `75.55% <14.00%> (-17.59%)` | :arrow_down: | | [vayesta/core/bath/bno.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL2JhdGgvYm5vLnB5) | `79.63% <18.75%> (+11.35%)` | :arrow_up: | | [vayesta/ewf/amplitudes.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9ld2YvYW1wbGl0dWRlcy5weQ==) | `75.00% <23.07%> (-5.49%)` | :arrow_down: | | [vayesta/core/qemb/fragment.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9jb3JlL3FlbWIvZnJhZ21lbnQucHk=) | `76.98% <53.84%> (-1.37%)` | :arrow_down: | | [vayesta/solver/ccsd.py](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BoothGroup#diff-dmF5ZXN0YS9zb2x2ZXIvY2NzZC5weQ==) | `66.21% <60.00%> (+3.47%)` | :arrow_up: | | ... and [20 more](https://codecov.io/gh/BoothGroup/Vayesta/pull/53/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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