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qcscine/utilities: Release 6.0.0
(2022)Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added more solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available through the ElementInfo. Added solvate function to place any mixture of solvents around solute. PeriodicSystem canonicalizes the given PeriodicBoundaries to ensure read/write stability Calculators: For the Turbomole calculator, allow the SCF ...Software -
qcscine/serenity_wrapper: Release 1.0.2
(2022)Changes: 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/kiwi: Release 1.0.0
(2023)Following features are contained in the initial release of Kiwi: Hartree--Fock optimization with the following algorithms: Alternating SCF Serial SCF BFGS Trust region optimization: Newton ARH Printing of FCIDUMP files for electronic and nuclear-electronic systems. Writing of orbital and particle densities on disk.Software -
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/serenity_wrapper: Release 1.0.0
(2022)Interfaces Serenity v1.4.0 Exports DFT, HF, CC, and DLPNO-CC capabilitiesSoftware -
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qcscine/chemoton: Release 2.0.0
(2022)Python rewrite, and open source release with the following initial features: Scriptable framework including a base set of features for the automated exploration of chemical reaction networks Initial chemical reaction networks consisting of Structures aggregated into Compounds Elementary Steps aggregated into Reactions Properties tagged to Structures Calculations that generated the network Definitions of <code>Engines</code> with perpetually ...Software -
qcscine/database: Release 1.0.0
(2022)Initial features: Connection manager for MongoDB servers Definition of specialized classes for data objects that encode chemical reaction networks All functionalities present in C++ and Python3 bindings Initial classes: Structure Compound (aggregate of Structures) ElementaryStep Reaction (aggregate of ElementarySteps) Property (Data class attached to Structures) BoolProperty (bool/bool) NumberProperty (double/float) StringProperty ...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