Compute selection: deviceIndex & enforce 1 thread in vacuum

[IAlibay]

Fixes #739 #704

Checklist

• Added a news entry

Developers certificate of origin

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

[pep8speaks]

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

• In the file openfe/protocols/openmm_afe/base.py:

Line 195:80: E501 line too long (93 > 79 characters)
Line 739:80: E501 line too long (81 > 79 characters)

• In the file openfe/protocols/openmm_md/plain_md_methods.py:

Line 620:80: E501 line too long (81 > 79 characters)
Line 623:80: E501 line too long (80 > 79 characters)

• In the file openfe/protocols/openmm_rfe/equil_rfe_methods.py:

Line 935:80: E501 line too long (81 > 79 characters)
Line 938:80: E501 line too long (80 > 79 characters)

• In the file openfe/protocols/openmm_utils/omm_compute.py:

Line 30:80: E501 line too long (136 > 79 characters)

• In the file openfe/protocols/openmm_utils/omm_settings.py:

Line 178:80: E501 line too long (132 > 79 characters)

Comment last updated at 2024-07-04 00:06:38 UTC

[codecov]

Codecov Report

Attention: Patch coverage is 83.33333% with 4 lines in your changes missing coverage. Please review.

Project coverage is 92.15%. Comparing base (ecc8a50) to head (48707e2).

Files	Patch %	Lines
openfe/protocols/openmm_utils/omm_compute.py	55.55%	4 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #752      +/-   ##
==========================================
- Coverage   93.98%   92.15%   -1.84%     
==========================================
  Files         134      134              
  Lines        9790     9800      +10     
==========================================
- Hits         9201     9031     -170     
- Misses        589      769     +180     

Flag	Coverage Δ
fast-tests	92.15% <83.33%> (?)
slow-tests	?

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[IAlibay]

@mikemhenry when you get a chance please do have a look at this - I suspect it'll make life a bit easier in some cases.

[IAlibay]

Actually we should probably have a chat about how we handle this long term - this is a bit like MPI settings, where technically we shouldn't make this immutable but maybe something we pick up at run time?

How can we go about handling this properly?