OpenFF has moved to make the default fractional bond order interpolation method "AM1-Wiberg", even for force fields that do not do any interpolation. The toolkit errors out when trying to combine force fields with different methods as it iss undefined territory - a change that may have happened after the initial porting work:
In [3]: ff14sb = ForceField("ff14sb_off_impropers_0.0.2.offxml")
...: ff14sb["Bonds"].fractional_bondorder_method
Out[3]: 'overridden in init'
Users currently have to work around this by overriding it:
There should be no functional impact of this change. It would be one-liner PR but the actual OFFXML file isn't tracked in the repo - this can be closed by making a release.
OpenFF has moved to make the default fractional bond order interpolation method
"AM1-Wiberg", even for force fields that do not do any interpolation. The toolkit errors out when trying to combine force fields with different methods as it iss undefined territory - a change that may have happened after the initial porting work:Users currently have to work around this by overriding it:
which is a pattern we want to discourage.
There should be no functional impact of this change. It would be one-liner PR but the actual OFFXML file isn't tracked in the repo - this can be closed by making a release.