Version 1.1.1

v1.1.1

Summary

• Protocols for the vitrimer generation are now up-to-date
• Dockerfile and automated publishing to DockerHub
• Loading simulations from systems using checkpoints instead of manual positions

What's Changed

• Dev trajectory by @debeshmandal in #40
• Add protocols for enzymatic degradation of vitrimer generated microgels by @debeshmandal in #41
• Docker by @debeshmandal in #42

Full Changelog: v1.1.0...v1.1.1

Version 1.1.0

v1.1.0

Summary

New bond breaking reaction schemes and StructuralReaction class for customisation and registration of reactions

What's Changed

• Fix potential by @debeshmandal in #29
• Dev new reaction by @debeshmandal in #30
• Enzymatic examples by @debeshmandal in #31
• some final edits to bond breaking by @debeshmandal in #32

Full Changelog: v1.0.0-alpha...v1.1.0

Version 1.0.0

v1.0.0

Hydrogels has now been used to create a workflow for generating, analysing and reacting microgel spheres. Seemless installation has been implemented ensuring that the package is self-contained in a single location (previously two sets of packages were installed, and were not removed upon pip remove hydrogels). Python 3.9 is now supported on both Linux and MacOS. Windows is not supported currently since readdy is not available on Windows.

The next update will include a command-line-based service architecture to achieve this.

For now, the protocols folder in the Github (https://github.com/debeshmandal/hydrogels) repository will be updated up until the release of v1.1.0 which will involve these CLI-based services

Version 0.4.4

v0.4.4 - Version 0.4.x Final Release

Summary

• Framework for analytical models
• Framework for Lennard Jones analytical model and simulation using ReaDDy
• Deployment to MacOS and ManyLinux OS systems
• hydrogels and hydrogelsbindings are currently being installed but this should change in a future version
• Only Python versions 3.6, 3.7 and 3.8 are supported

Version 0.4.3

Still trying to fix mac deploy

Version 0.4.0

v0.4.0

Summary

• Framework for analytical models
• Framework for Lennard Jones analytical model and simulation using ReaDDy
• Deployment to MacOS and ManyLinux OS systems
• hydrogels and hydrogelsbindings are currently being installed but this should change in a future version
• Only Python versions 3.6, 3.7 and 3.8 are supported

Version 0.3.0

v0.3.0

Features

• C++ functions for numerical integration of a Lennard-Jones MacroParticle
• Numerical integration of Lennard-Jones macroparticle
• Jupyter notebooks showing this
• Generation of ReaDDy Lennard-Jones macroparticle
• Lots of ReaDDy extensions for initialising a system

Release Version 0.2.0

Hydrogels v0.2.0

New Features

• Examples of CXX-Python binding using pybind11
• Simulation engine for numerical solutions to gel degradation
• updated setup.py that installs on Linux

Release Version 0.1.0

v0.1.0

Initial deployment to PyPi - still a lot of functionality to be added.