work with qcengine and qcmanybody

[loriab]

currently atop #90

There's an implicit assumption that any QCEngine interaction with optking is through AtomicInput/AtomicResult/compute(atin, program) . I'm adding a new procedure to qcengine called qcmanybody that can supply gradients from many-body-expansion levels or bsse treatments. This is no different from what optking already works with in Psi4.

By placing in QCEngine, cp-corrected optimizations can be run with any qc program to supply the MBE subsystem atomicinput/result gradients. To get this going, there's ManyBodyInput/Result schema in qcmanybody and also a GeneralizedOptimizationInput/Result when the trajectory can be Union[AtomicResult, ManyBodyResult]. Then in MolSSI/QCEngine#448, there's a generalized optking procedure. (The "generalized" objects aren't forever; I just don't want to change things too suddenly.) Generalized schema are at https://github.com/MolSSI/QCManyBody/blob/main/qcmanybody/models/generalized_optimization.py . Note a qcel edit at MolSSI/QCManyBody#25

The changes for optking are in this PR. It's not the cleanest but is pretty light. All existing tests pass locally. I wanted to get this on your radar.

[loriab]

Thanks for the py312 merge! This one is rebased now.

[codecov]

Codecov Report

Attention: Patch coverage is 52.63158% with 9 lines in your changes missing coverage. Please review.

Project coverage is 83.62%. Comparing base (bbea6b0) to head (7782284).
Report is 9 commits behind head on master.

Files with missing lines	Patch %	Lines
optking/compute_wrappers.py	41.66%	7 Missing ⚠️
optking/optwrapper.py	71.42%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master      #92      +/-   ##
==========================================
- Coverage   83.71%   83.62%   -0.10%     
==========================================
  Files          35       35              
  Lines        6842     6856      +14     
==========================================
+ Hits         5728     5733       +5     
- Misses       1114     1123       +9     

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