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Solution to issue cannot be found in the documentation.
I checked the documentation.
Issue
We're only requiring openfe version >=0.14.0; this is too low and is broken by recent changes to openfe (>1.1.0) and corresponding usage in the asapdiscovery repo (0.6.0).
Namely the update to OpenMMSolvationSettings to include a box_shape param.
Solution to issue cannot be found in the documentation.
Issue
We're only requiring openfe version >=0.14.0; this is too low and is broken by recent changes to openfe (>1.1.0) and corresponding usage in the asapdiscovery repo (0.6.0).
Namely the update to OpenMMSolvationSettings to include a
box_shape
param.https://github.com/OpenFreeEnergy/openfe/blame/v1.1.0/openfe/protocols/openmm_utils/omm_settings.py
https://github.com/OpenFreeEnergy/openfe/blame/v1.0.1/openfe/protocols/openmm_utils/omm_settings.py
I'm not sure what the protocol is for updating this but it should be a small fix.
Discovered by @chr-szogun
Installed packages
Environment info
The text was updated successfully, but these errors were encountered: