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qcscine/development-utils: Release 5.1.0
(2023)Changes: Add CMake import for Spglib Add CMake import for JSON by nlohmann Add some download helper functions Update LBFGS++ to version 0.2 Various bugfixes and improvementsSoftware -
qcscine/autocas: Release 2.1.0
(2023)Changes: Added an interface to Serenity that provides a map, mapping orbitals between multiple structures. This map can be used to ensure a consistent CAS along reaction coordinates.Software -
qcscine/utilities: Release 7.0.0
(2023)Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic data structures. Ease communication between forked processes for monitoring calculations. Various bugfixes and improvements Added data structures ...Software -
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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