TodoΒΆ

PyRETIS is still in development. Please visit our git repository at https://gitlab.com/pyretis/pyretis for information about the development process. Below is a list of work that remains to do (or could be considered):

  • Finish input file format.
  • Implementation of new rare event methods. Improved shooting etc.
  • Interface MD packages like LAMMPS, NAMD, etc.
  • Add NVT capabilities. This is probably not so important, compared with implementing a LAMMPS etc. interface.
  • Add restart capabilities.
  • Include option for storing/loading binary files.
  • The reports could be nicer.
  • Make interaction with external engines more uniform. Can we for instance make the output file format(s) more uniform?