Recent Submissions 

  1. qcscine/chemoton: Release 2.2.0 

    Bensberg, Moritz; Grimmel, Stephanie A.; Simm, Gregor N.; et al. (2022)
    Changes: Introduce Pathfinder, a graph-based approach to analyze how compounds are connected via reactions while considering kinetic and stoichiometric constraints
    Software
  2. qcscine/heron: Release 1.0.0 

    Bensberg, Moritz; Brandino, Giuseppe P.; Can, Yavuz; et al. (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 ...
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  3. qcscine/sparrow: Release 3.1.0 

    Bosia, Francesco; Husch, Tamara; Müller, Charlotte H.; et al. (2022)
    Changes: Added parameter sets trans3d-0-1 (Sc, Ti, Fe, Co, Ni) and borg-0-1 (B) Enforce "C" locale for Molden files Various bugfixes and improvements
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  4. qcscine/molassembler: Release 1.2.1 

    Bensberg, Moritz; Grimmel, Stephanie A.; Sobez, Jan-Grimo; et al. (2022)
    Changes: Include the shape position groups into the serialization to ensure the correct reconstruction of site to vertex maps. This should make the molecule serialization and deserialization more consistent (and less error prone). DirectedConformerGenerator::binMidpointIntegers deprecated because it returns dihedral angles that are defined differently from DirectedConformerGenerator::Relabeler::add.
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  5. qcscine/utilities: Release 6.0.0 

    Baiardi, Alberto; Bensberg, Moritz; Bosia, Francesco; et al. (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 ...
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  6. qcscine/puffin: Release 1.1.0 

    Bensberg, Moritz; Brunken, Christoph; Csizi, Katja-Sophia; et al. (2022)
    Changes: Support for stable intermediate complexes and barrier-less reactions Strongly interacting complexes containing multiple structures are now saved in the database. Spontaneous barrier-less associations detected during reaction probing are now considered barrier-less reactions. Uphill barrier-less dissociations may be probed. All structures visited during reaction probing may be saved in the database if required. New jobs: Elementary ...
    Software
  7. qcscine/database: Release 1.1.0 

    Bensberg, Moritz; Grimmel, Stephanie A.; Sobez, Jan-Grimo; et al. (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
  8. qcscine/xtb_wrapper: Release 1.0.2 

    Grimmel, Stephanie A.; Sobez, Jan-Grimo; Steiner, Miguel; et al. (2022)
    Changes: Improve dependency search in installation
    Software
  9. qcscine/serenity_wrapper: Release 1.0.2 

    Sobez, Jan-Grimo; Steiner, Miguel; Türtscher, Paul; et al. (2022)
    Changes: Various bugfixes and improvements
    Software
  10. qcscine/readuct: Release 4.1.0 

    Brunken, Christoph; Csizi, Katja-Sophia; Grimmel, Stephanie A.; et al. (2022)
    Changes: Allow for custom observers in optimization tasks Various improvements
    Software
  11. qcscine/core: Release 4.0.2 

    Bosia, Francesco; Brunken, Christoph; Sobez, Jan-Grimo; et al. (2022)
    Changes: Various bugfixes and improvements
    Software
  12. qcscine/development-utils: Release 5.0.1 

    Csizi, Katja-Sophia; Sobez, Jan-Grimo; Steiner, Miguel; et al. (2022)
    Changes: Various bugfixes and improvements
    Software
  13. qcscine/chemoton: Release 2.1.0 

    Bensberg, Moritz; Grimmel, Stephanie A.; Simm, Gregor N.; et al. (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
  14. qcscine/sparrow: Release 3.0.1 

    Bosia, Francesco; Husch, Tamara; Müller, Charlotte H.; et al. (2022)
    Changes: Various bugfixes and improvements
    Software
  15. 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 ...
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  16. 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
    Software
  17. qcscine/core: Release 4.0.1 

    Bosia, Francesco; Brunken, Christoph; Sobez, Jan-Grimo; et al. (2022)
    Changes: Various bugfixes and improvements
    Software
  18. 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

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