replica exchange simulation submission + minor reeds tweaks

[candidechamp]

I reimplemented (and re-tested) the changes in #222 (as I didn't want to have trouble with merge conflicts, although they all seemed super minor and would have been easily fixed).

The code in here is essentially the same as in #222 with the exception of some imd related functions, where I simplified a call to str2bool (previously was put in an if, else block based on input given to function, which already happens in the function).

To do

• [ ] Pre-commit passed

Status

• [ ] Ready to go

PS: Please don't delete the pygromos3_for_reeds branch after merge. I would like to keep this branch in parallel at all times (and probably also have a "release" for it so that there is an easily accessible version for RE-EDS users once I have implemented all I need to).

[codecov[bot]]

Codecov Report

Merging #288 (efa11f8) into main (53767f5) will decrease coverage by 0.01%. The diff coverage is 15.51%.

@@            Coverage Diff             @@
##             main     #288      +/-   ##
==========================================
- Coverage   54.14%   54.12%   -0.02%     
==========================================
  Files          93       93              
  Lines       14285    14279       -6     
==========================================
- Hits         7734     7728       -6     
  Misses       6551     6551              

Flag	Coverage Δ
unittests	54.12% <15.51%> (-0.02%)	:arrow_down:

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

Impacted Files	Coverage Δ
pygromos/files/simulation_parameters/imd.py	64.80% <ø> (-0.05%)	:arrow_down:
...orkers/simulation_workers/simulation_run_worker.py	9.81% <0.00%> (-2.89%)	:arrow_down:
pygromos/files/blocks/imd_blocks.py	78.89% <58.33%> (+2.59%)	:arrow_up:
pygromos/utils/utils.py	76.03% <100.00%> (+3.76%)	:arrow_up:

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[candidechamp]

@MTLehner I think you can merge the code now (you probably want to checkout and submit a quick calculation just to make sure everything is fine on your end).