Software
Recent Submissions
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qcscine/utilities: Release 8.0.0
(2023)Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbomole calculator can now be varied. The cavity construction for implicit solvation with the Turbomole calculator can now be modified by setting the points and segments per atom. Update Calculator interface helpers to accommodate pure Python3 Calculators. Added distortion of structure along a set of vibrational mode(s) and harmonic inversion point ...Software -
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 -
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qcscine/molassembler: Release 2.0.0
(2023)Changes: Cleaving graphs always returns Cleave object including ComponentMap Changed C++ standard from C++14 to C++17 BondStereopermutator update on atom deletion Dependency handling for Boost versions >1.70 BondStereoPermutator determination on eta bonds Nitrogen thermalization in cyclic systems Feasible stereopermutations consistency between serialization and deserialization The gradient target for the conformer optimization is now ...Software -
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qcscine/xtb_wrapper: Release 2.0.0
(2023)Changes: Change to xtb version 6.5.1 Support of zero electron systems Various bugfixes and improvementsSoftware -
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/database: Release 1.2.0
(2023)Changes: <code>getAggregate</code> per default recursively looks up the original structure in case the method calling Structure instance is a duplicate. This avoids adding duplicates to aggregates. The methods related to duplicates were renamed, the old method calls are now deprecated. Increase pickle support of Python bindings. Corrected the 1.0.0 to 1.1.0 update script. Corrected case sensitivity in model completion. Corrected temperature ...Software -
qcscine/serenity_wrapper: Release 2.0.0
(2023)Changes: Update calculator interface Allow to specify the pressure for thermochemical calculationsSoftware -
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 -
qcscine/puffin: Release 1.2.0
(2023)Changes: <pre><code>- Add a mechanism to stop multiple Puffins - Generate PID based on UUID, allowing to run multiple Puffins on the same filesystem - Double ended reaction step refinement. - Various bugfixes and improvements </code></pre>Software -
qcscine/kinetx: Release 2.0.0
(2023)Complete rewrite in C++ with the following features: Runge-Kutta type numerical integration of the differential equations Integration of vertex and edge fluxes Tracking of maximal concentrations Python bindings for all featuresSoftware -
qcscine/art: Release 1.0.0
(2023)Initial Features: Four reaction template flavors (many features are only geared towards the first two): 'minimal' and 'minimal' with shape dressing 'minimal_shell' (the minimal template type with nearest neighbors added for each reactive atom) 'fragment' (all atom of one molecule have to form a single graph) 'fragment_shell' (all atom of one molecule have to form a single graph, neighbors are added) Deduplication of reaction templates ...Software -
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Software reproducing the calculations and figures in: "Control of Plants with Input Saturation Nonlinearities," Doyle, Smith, & Enns, ACC, 1987
(2023)This code reproduces the calculations, simulations, and figures given in the paper: "Control of Plants with Input Saturation Nonlinearities," John C. Doyle, Roy S. Smith, and Dale F. Enns, Proc. American Control Conf., pp. 1034-1039, 1987. DOI: 10.23919/ACC.1987.4789464. Paper Abstract: This paper considers control design for systems with input magnitude saturation. Four examples, 2 SISO and 2 MIMO, are used to illustrate the properties ...Software -
Supporting Information: SOED Python Code
(2022)Supporting Information: Code for calculating the SOAP and SOED kernels, according to S. Gugler, M. Reiher, <em>J. Chem. Theory Comput. </em><strong>2022</strong>; doi.org/10.1021/acs.jctc.2c00718 (arXiv:2207.03599).Software