Icolos

Features
- Added `Kallisto` step (fast atomic featurizer).
- Added `Jazzy` step.
- Added `validator` entry point that allows to check configuration JSONs against a JSON Schema.
Internal
- Added version check between configuration files and installation.
- Add internal mechanism for handling gromacs simulation state.
- Various fixes for pmx steps + SLURM interface.

Features
- Improved DNA support for `GROMACS` simulations.
Internal
- `GROMACS` unit test update.

Features
- Added version logging.
Internal
- Update of environment specification.
- Improvements to `ESPsim` integration.

Features
- Added Gold docking backend.
- Added OpenFF parametrisation for GROMACS simulations.
Internal
- Refactor MD system parametrisation and GROMACS topology handling.
- Refactor step dispatching to allow for cleaner parallelization.
- Various bug fixes and stability improvements.

Internal
- Unit tests fixed.
- Improved stability for `AutoDock Vina` and `RDkit` embedding steps.
- Change nomenclature for parallel step dispatch and Slurm interface
- Improve error handling for PMX steps

Internal
- Refactored gromacs + free energy tools to use ambertools installed in the conda env.
- Restructured repository to make the package `pip` installable.
- Improved unit test coverage for pmx steps.