Fix sampler setup for dry runs

[hannahbaumann]

The sampler setup is very slow for dry runs of membrane systems.
We are using the LocalEnergyMinimizer to do a short minimization, but don't want to do that in the dry run.
minimization_steps are set to zero in the dry run, but for the LocalEnergyMinimizer that leads to running minimizations until converged:
maxIterations (int) – the maximum number of iterations to perform. If this is 0, minimation is continued until the results converge without regard to how many iterations it takes. The default value is 0.

quick fix would be just to change it to 1, but we could also turn off minimization completely during dry runs?

[IAlibay]

Ah shoot! I forgot that 0 had a special meaning, thanks for catching this @hannahbaumann !

I'd prefer changing this in the underlying code and make it so that None just skips minimization, could you do this instead?

[IAlibay]

Putting the None check / skip here would do fine: https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/protocols/openmm_rfe/_rfe_utils/multistate.py#L291

[codecov]

Codecov Report

❌ Patch coverage is 10.00000% with 9 lines in your changes missing coverage. Please review.
✅ Project coverage is 93.35%. Comparing base (b145b8d) to head (b999185).
⚠️ Report is 1 commits behind head on main.

Files with missing lines	Patch %	Lines
...enfe/protocols/openmm_rfe/_rfe_utils/multistate.py	10.00%	9 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1590      +/-   ##
==========================================
- Coverage   95.45%   93.35%   -2.11%     
==========================================
  Files         174      174              
  Lines       14552    14553       +1     
==========================================
- Hits        13891    13586     -305     
- Misses        661      967     +306     

Flag	Coverage Δ
fast-tests	93.35% <10.00%> (?)
slow-tests	?

Flags with carried forward coverage won't be shown. Click here to find out more.

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:

• ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

[IAlibay]

Thanks, too small things, otherwise it looks good to me!

[github-actions]

No API break detected ✅

[IAlibay]

Failing tests are down to AWS issues it looks.