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OpenFreeEnergy
The Open Free Energy toolkit
We are adding things into `devtools` and extra linters etc.. like #727 It would be good to add external facing docs that explains the ways of working & folks go...
Hello, I'm running the development version. The reported time presents variations in small decimal numbers, I'm wondering if that is the real time of the simulation or if it is...
Do not merge ## Developers certificate of origin - [x] I certify that this contribution is covered by the MIT License [here](https://github.com/OpenFreeEnergy/openfe/blob/main/LICENSE) and the **Developer Certificate of Origin** at .
We currently have a system probe for Protocols but no good way to track things like ns/day performance, etc... This issue is to consider how we can go about gathering...
We should update our solvation settings anticipating for #585 and the creation of arbitrary solvent using non-OpenMM backends.
In gas phase there are no NVT and NPT ensembles, so the logger info ends up being misleading for users.
Right now we can't install the latest `openff-toolkit (0.15.1)` with `openfe` since we have a pin: [`openff-toolkit >=0.13,=0.13,
[no ci] fixes #292 ## Developers certificate of origin - [ ] I certify that this contribution is covered by the MIT License [here](https://github.com/OpenFreeEnergy/openfe/blob/main/LICENSE) and the **Developer Certificate of Origin**...
The `toolkit_registry_manager` is now no longer a private method, it might make sense for us to use it directly now? (I'm using it in #598 for partial charge generation control,...
Since we're not doing settings migrations at the moment, we need some kind of process by which we update relevant datafiles for openfecli/tests/commands/test_gather.py if we change settings. Currently this is...