v2.9.0

ComplexMixtures v2.9.0

Diff since v2.8.5

New features

• 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-correlations
  coordination_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.

Other changes:

• documentation updates.

Merged pull requests:

• New call without trajectory (#49) (@lmiq)