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qcscine/core: Release 6.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/development-utils: Release 8.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update Pybind11 to version 2.10.4 Update address in licenseSoftware -
qcscine/puffin: Release 1.3.0
(2024)Changes: Store found elementary step even if none of the endpoints corresponds to the initial starting structures Add restart information with valid TS for jobs trying to find new elementary steps, where the IRC failed to produce different endpoints Consider potential surface structures for label determination of new structures Logic to transfer indices information and other complex properties from reactants to products Save close ...Software -
qcscine/chemoton: Release 3.1.0
(2024)Changes: Add SteeringWheel infrastructure for actively steering explorations. Add ThermoAggregateHousekeeping gear which allows sorting of structures with a frequency check. AtomPairFunctionalGroupFilter for specifying pairs of functional groups that are allowed to react. CentralSiteFilter to focus explorations on certain elements, suited well for homogeneous catalysis. New ElementaryStepGear to focus explorations on certain ...Software -
qcscine/readuct: Release 5.1.0
(2024)Changes: Enable QM/MM methods for all tasks Improve support for compilation on Windows (MSVC) Add Python binding for reading YAML input files Update address in licenseSoftware -
qcscine/sparrow: Release 5.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/autocas: Release 2.2.0
(2024)Changes: Raise specific exception when single-reference case is encountered Update address in license Fix typo in Serenity interfaceSoftware -
qcscine/development-utils: Release 7.0.0
(2023)Changes: Use version 5.0.0 of Core Use version 8.0.0 of Utilities Use version 2.0.0 of Molassembler Use version 1.2.0 of database wrapper Use version 4.0.0 of Sparrow Use version 2.0.0 of xtb wrapperSoftware -
qcscine/readuct: Release 5.0.0
(2023)Changes: Avoid spin propensity calculations for calculators without spin multiplicity setting Write the trajectory with the trajectory with the structures and energies optimized during the B-spline optimization to file (BSpline Task)Software -
qcscine/chemoton: Release 3.0.0
(2023)Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, including new breakpoints in existing gears. Add a gear that allows the re-running of calculations that failed (e.g., failure to locate a transition state). Allow to either exclude or include reactive sites based on rules. New PathfinderKinetics gear to activate compounds based on the compound costs obtained with Pathfinder. New TrialGenerator for ...Software