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  1. qcscine/sparrow: Release 3.0.1 

    Bosia, Francesco; Husch, Tamara; Müller, Charlotte H.; et al. (2022)
    Changes: Various bugfixes and improvements
    Software

  2. qcscine/serenity_wrapper: Release 1.0.0 

    Sobez, Jan-Grimo; Steiner, Miguel; Türtscher, Paul; et al. (2022)
    Interfaces Serenity v1.4.0 Exports DFT, HF, CC, and DLPNO-CC capabilities
    Software

  3. qcscine/xtb_wrapper: Release 1.0.1 

    Grimmel, Stephanie A.; Sobez, Jan-Grimo; Steiner, Miguel; et al. (2022)
    Changes: Various bugfixes and improvements
    Software

  4. qcscine/molassembler: Release 1.2.0 

    Sobez, Jan-Grimo; Steiner, Miguel; Reiher, Markus (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 choice
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  5. qcscine/core: Release 4.0.1 

    Bosia, Francesco; Brunken, Christoph; Sobez, Jan-Grimo; et al. (2022)
    Changes: Various bugfixes and improvements
    Software

  6. qcscine/chemoton: Release 2.0.0 

    Bensberg, Moritz; Grimmel, Stephanie A.; Simm, Gregor N.; et al. (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

  7. qcscine/puffin: Release 1.0.0 

    Bensberg, Moritz; Brunken, Christoph; Csizi, Katja-Sophia; et al. (2022)
    Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defined time With automatic cleaning of failed jobs With a tolerance for database disconnects at the end of jobs Provides a containerized version Usable with Docker, Podman, and Singularity Includes/installs all open source programs Initial Jobs: Open source (SCINE-based) jobs Conformer generation Artificial force induced reactions (AFIR) optimization ...
    Software

  8. qcscine/database: Release 1.0.0 

    Bensberg, Moritz; Grimmel, Stephanie A.; Sobez, Jan-Grimo; et al. (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 ...
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  9. qcscine/utilities: Release 5.0.0 

    Baiardi, Alberto; Bosia, Francesco; Brunken, Christoph; et al. (2022)
    Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction Add Gaussian process regression Improve BFGS: guarantees positive-definite approximate Hessian B-Splines: interpolation and compression of trajectories including energy Enable optimization of a geometry together with its unit cell - CP2K: Add xTB support Add stress tensor Enable point charge embedding for Turbomole Add linear sum assignment ...
    Software

  10. qcscine/readuct: Release 4.0.0 

    Brunken, Christoph; Csizi, Katja-Sophia; Grimmel, Stephanie A.; et al. (2022)
    Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to respect frequencies to some degree Deprecate BondOrderTask and allow bond order calculation in SinglePointTask Add option for spin propensity check Add option to optimize periodic boundaries in geometry optimization
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  11. qcscine/development-utils: Release 5.0.0 

    Csizi, Katja-Sophia; Sobez, Jan-Grimo; Steiner, Miguel; et al. (2022)
    Changes: Update to C++17 standard Add script for recursive Python doctesting Add CMake import for LBFGS++ Improve how CMake finds MKL and Python interpreter Various bugfixes and improvements
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  13. Data for On Robustness in Optimization-Based Constrained Iterative Learning Control 

    Liao-McPherson, Dominic; Balta, Efe C. (2022)
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  14. qcscine/kinetx: Release 1.0.0 

    Proppe, Jonny; Reiher, Markus (2022)
    KiNetX is a fully automated kinetic modeler that takes careful account of uncertainty in reaction-network parameters (activation free energies or rate constants). The KiNetX meta-algorithm comprises systematic mechanism reduction, uncertainty propagation, global sensitivity analysis, and more.
    Software

  15. Effects of time-filtering the Navier-Stokes equations: Additional Material 

    Oberle, Daniel; Jenny, Patrick; Pruett, C. David (2022)
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  18. Supplementary Software for "Self-Tuning Network Control Architectures" 

    Summers, Tyler H.; Hudoba de Badyn, Mathias (2022)
    Software

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