v1.1

Release 1.1.

Major changes:

• Random walk application constructs and checks tacticity of a polymer chain
• CHARMM forcefield parameters and automatic typing of some CGenFF parameters are added
• Improvements of a Docker build
• Detailed Jupyter-notebook tutorial about polymerization with set tacticity

v1.0

Release 1.0.
Major changes

• Compatibility with Python 3.x versions
• Integration with ReadTheDocs documentation
• Support of a Docker build

v0.2.3

Major changes:

• New pysimm application with interfaces to Zeo++
• Addditional example that illustrates the automated Monte Carlo simulations with postprocessing results using PyIAST code

v0.2.2

Bugfix

• raises error before cassandra execution when particle types have no names

v0.2.1

Major changes:

• Simulation box dimensions: dx-dy-dz as properties
• Improved typing in PCFF for Sulfur
• Umbrella is default for DREIDING
• Calculation of functional form representations for various FF terms
• LAMMPS I/O refactor
• Testing with Python (PyTest) infrastructure
• MC/MD app retains molecules
• MC/MD app unwraps gas before MD steps

v0.2

release of v0.2

v0.1

Stable release v0.1