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The calls to mddf and coordination_number now accept the name of the trajetory file and the solute and solvent selections, passing by the construction of the Trajectory object. This is now the preferred and documented interface:
mddf(trajectory_file, solute, solvent, options)
mddf(trajectory_file, solute_and_solvent, options) # for auto-correlationscoordination_number(trajectory_file, solute, solvent, option)
coordination_number(trajectory_file, solute_and_solvent, options) # for auto-correlations
where the solute, solvent and solute_and_solvent objects are AtomSelection structures.
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Release notes:
New features
mddfandcoordination_numbernow accept the name of the trajetory file and the solute and solvent selections, passing by the construction of theTrajectoryobject. This is now the preferred and documented interface:solute,solventandsolute_and_solventobjects areAtomSelectionstructures.Other changes:
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Registration pull request created: JuliaRegistries/General/120158
Tagging
After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.
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