Release Notes - v0.2.1

User Notes

  • PySIMM Settings for Polymer Consistent Force Field (PCFF) now work correctely with Sulfur atoms
  • A new module added that facilates the geometrical analysis of the molecular system and graphical representation of various force field terms
  • The default behaviour of MC/MD application now is to retain all guest molecules inside the host framework after each MD step
  • Umbrella functional form of improper angles is now default for DREIDING force field

Developer Notes

  • Refactoring the input/output methods of the LAMMPS class to acheave higher flexibility and versatility in running custom LAMMPS tasks
  • Tests of all examples and some other API features are employed through Python-test (PyTest) infrastructure
  • Dimensions of the simulation box inside the system (dx-dy-dz) are set up as properties now