Set PyMBAR solver to "robust" and use PyMBAR4

[hannahbaumann]

Checklist

• [ ] Added a news entry

Developers certificate of origin

• [x] I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.

[pep8speaks]

Hello @hannahbaumann! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! :beers:

Comment last updated at 2024-07-04 12:15:00 UTC

[codecov[bot]]

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 91.36%. Comparing base (ecc8a50) to head (30b32e2). Report is 251 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #871      +/-   ##
==========================================
- Coverage   93.98%   91.36%   -2.62%     
==========================================
  Files         134      134              
  Lines        9790     9790              
==========================================
- Hits         9201     8945     -256     
- Misses        589      845     +256     

Flag	Coverage Δ
fast-tests	91.36% <100.00%> (?)
slow-tests	?

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[mikemhenry]

IMHO this should get a news entry since this change could cause a system to go from working to not working.

[IAlibay]

IMHO this should get a news entry since this change could cause a system to go from working to not working.

Agreed - this is more of a proof of concept at the moment, @RiesBen is taking over testing for this. We'll need to do a few PLB systems to convince ourselves that this works.

[jameseastwood]

This should not be merged, because the fix is happening in openmmtools.