Changes:
- Add SCINE Chemoton tab to run explorations from within Heron
- Add tab to run the Chemoton Steering Wheel
- Add SCINE ReaDuct tab to carry out any ReaDuct task (e.g., structure optimizations)
- Modify Interactive to run with any SCINE backend calculator
- Add QM/MM capabilities, SFAM parametrization, and automated QM region selection to Interactive including database support
- Add option to construct Chemoton aggregate and reactive site filters
- Add option to store and generate reaction templates for SCINE Art
- Add possibility to slice trajectories
- Select and move multiple atoms in Interactive
- Add activate/deactive buttons to compounds in network view for rudimentary exploration control
- Allow direct connection to a database at start-up from the command line
- Introduce binary and human readable save formats for some tabs
- Added package variants for easier installation of optional requirements
- Generate graph of the entire CRN or import graph of the CRN for efficient processing purposes
- Introduced cache for every local CRN around a centroid; once built, it can be easily accessed again
- Enable fast filtering on barriers, flux, or date created (can be easily expanded to other filters)
- Reactions trajectory consistently extends from the center to the outer node
- Highlighting connected nodes when clicking on them
- Add new color style,
legacy, based on Chemoton 1.0 colors - Carry out steering wheel preview in background with progress bar with time estimate. The preview query can be aborted should it take too long
- Format reaction equation in path energy level widget
- Add timeout option for shortest path search, allowing users to easily interrupt lengthy searches if needed
- Add support for StructureFilter
- Add support for changed GearOptions
- Add AggregateFilter to database viewer tab
- Extend graph building capabilities
- Improve visualization of (shortest) path searches
- Improve error messaging
- Moved database queries to the SCINE Database module
- Rename 'Molecular Viewer' to 'Interactive'
- Node positions are now efficiently determined by algorithms implemented in Networkx
- Status bar in graph traversal is now identical to the main status bar
- Implement new caching logic for shortest paths, storing paths with and without two reactions in a path
- Add support for
ElementaryStepFilterandReactionFilterrequired by Chemoton 4.0.0. - Handle the case of loading a completely empty database
- Prevent overlapping nodes in reactions
- Implement plateaus in spline representation to enhance visualization
- Being capable of representing local CRNs with more than 100 nodes
- Removed complicated code for positioning compound and reaction nodes, improving code readability and maintainability
- Functionalized individual parts to render and position nodes
- Functionalized reaction profile and cleaned up redundant code
- Employed energy diagram class for plateaus in reaction profile
- Removed substep_callback in Worker
- Update address in license