todo.org

New features

[#C] Make energy gradients available for subsets of the total force field

Improvements

[#A] Alert for data base conflicts

At every database access, check if there are multiple definitions in different directories of the search path and alert the user of the possible conflict.

Force fields in trajectories

Add mod_file=… to the force field description in a trajectory file. If upon opening of the trajectory the mod_files exist, use them, otherwise don’t raise an exception.

Bugs

[#C] Opening a trajectory written for a universe created from a MoleculeFactory doesn’t work.

Trajectory test fails for ParallelepipedicPeriodicUniverse in readParticleTrajectory