Some protocol updates: MDPs dict, vacuum check

[hannahbaumann]

This PR addresses following issues:
#38: Have MDPs be a dictionary rather than a list of file handles
#40: Move vacuuum disallowed check to Protocol creation
#45: Set Interchange experimental env variable in protocol

[pep8speaks]

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

• In the file openfe_gromacs/protocols/gromacs_md/md_methods.py:

Line 209:80: E501 line too long (86 > 79 characters)

• In the file openfe_gromacs/tests/protocols/test_gromacs_md.py:

Line 183:80: E501 line too long (82 > 79 characters)

Comment last updated at 2024-09-25 11:59:45 UTC

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 92.01%. Comparing base (14ab594) to head (6f45c9d).
Report is 7 commits behind head on main.

Additional details and impacted files