Expose Sire "make whole" functionality #110
Merged
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This PR exposes the new
make whole
functionality in Sire. Users can now specify whether to unwrap molecules on read using themake_whole
keyword argument. I've also exposed thesystem.make_whole()
method, which calls the underlying Sire function to unwrap all of the molecules in the system.I've also taken the opportunity to fix a few issues related to the BioSimSpaceTutorials repository. These involve minor updates to call
.value()
on objects that now have length units.Closes OpenBioSim/BioSimSpaceTutorials#4
Closes OpenBioSim/BioSimSpaceTutorials#6
devel
into this branch before issuing this pull request (e.g. by runninggit pull origin devel
): [y]Suggested reviewers:
@chryswoods