Force no oechem

[richardjgowers]

No description provided.

[richardjgowers]

@IAlibay this is a pain to test inside the protocol but I've got some eg5 edges working with oechem present with this patch.

[IAlibay]

I mean this is fine, but I don't understand why we needed to vendor this?

[IAlibay]

Actually we might need to review this a bit later, I suspect we'll run into trouble when we start offering folks the ability to choose what charge derivation method they can have (for example if they want elf charges)

[codecov]

Codecov Report

Patch coverage: 70.66% and project coverage change: -0.37 ⚠️

Comparison is base (9e6766e) 91.99% compared to head (90787a3) 91.63%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #479      +/-   ##
==========================================
- Coverage   91.99%   91.63%   -0.37%     
==========================================
  Files         106      110       +4     
  Lines        6324     6537     +213     
==========================================
+ Hits         5818     5990     +172     
- Misses        506      547      +41     

Impacted Files	Coverage Δ
openfe/utils/handle_trajectories.py	0.00% <0.00%> (ø)
openfecli/tests/commands/test_gather.py	100.00% <ø> (ø)
openfe/tests/protocols/test_openmmutils.py	96.72% <78.57%> (-3.28%)	⬇️
openfecli/commands/gather.py	92.04% <88.46%> (+6.12%)	⬆️
openfe/protocols/openmm_rfe/_rfe_utils/relative.py	83.06% <95.00%> (+1.00%)	⬆️
openfe/protocols/openmm_rfe/equil_rfe_methods.py	93.87% <100.00%> (+4.34%)	⬆️
openfe/protocols/openmm_rfe/equil_rfe_settings.py	86.82% <100.00%> (+5.54%)	⬆️
...tests/protocols/test_openmm_equil_rfe_protocols.py	89.79% <100.00%> (+0.21%)	⬆️
openfe/tests/protocols/test_rfe_tokenization.py	97.14% <100.00%> (ø)
openfe/tests/utils/test_remove_oechem.py	100.00% <100.00%> (ø)
... and 4 more

... and 1 file with indirect coverage changes

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[IAlibay]

Let's go with this for now, but we'll need to make it optional eventually (probably when it's fixed in openmmforcefields) - that way folks can choose different flavours of charge eventually.