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qcscine/molassembler: Release 1.2.0
(2022)Changes: Increase flatness threshold for rings (from 0.05 to 0.07) Symmetry reduced dihedral calculation in conformer and decision list generation Decision list: random atom choice in dihedral representation, now: fixed choiceSoftware -
qcscine/heron: Release 1.0.0
(2022)Initial Features: Main Molecular Viewer Real-time calculations of energies and forces (using SCINE Sparrow) Haptic device support Real-time energy plot Basic molecular building/editing Isosurface plots of orbitals and densities Reaction Network Viewer Excerpt view of Aggregates and Reactions Basic filtering options based on reaction energies Navigation around a single centered Aggregate (Shortest) path searches based on Aggregate IDs ...Software -
qcscine/database: Release 1.1.0
(2022)Changes (require updates): Structures are now sorted into <code>aggregates</code> which can be Compounds or Flasks Update Reactions to connect Flasks and/or Compounds <code>lhs</code> and <code>rhs</code> are expanded with a <code>type</code> attribute Additions (backwards compatible): Add atom index maps to elementary steps Add Flasks, a new type of aggregate for stable non-bonded complexes Add collection for Flasks Add aggregate related ...Software -
qcscine/chemoton: Release 2.2.0
(2022)Changes: Introduce Pathfinder, a graph-based approach to analyze how compounds are connected via reactions while considering kinetic and stoichiometric constraintsSoftware -
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qcscine/chemoton: Release 2.1.0
(2022)Changes: Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes) Elementary-step gear that uses the current minimum-energy conformer for reaction trial generation. Added a gear that sets up kinetic modeling jobs. Allow the refinement of a subset of elementary steps per reaction. The subset is given through an energy cut-off above the lowest lying transition state. Introduce possibility to efficiently explore ...Software -
qcscine/readuct: Release 4.1.0
(2022)Changes: Allow for custom observers in optimization tasks Various improvementsSoftware