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Software for simulation example in "Small Noise Analysis of Non-Parametric Closed-Loop Identification"
(2024)We revisit the problem of non-parametric closed-loop identification in frequency domain; we give a brief survey of the literature and provide a small noise analysis of the direct, indirect, and joint input-output methods when two independent experiments with identical excitation are used. The analysis is asymptotic in the noise variance (i.e., as the standard deviation of the innovations σ→0), for a finite data record of length N. We ...Software -
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Software for the simulation study in "Data-driven formulation of the Kalman filter and its Application to Predictive Control"
(2024)Data-driven methods for predictive control rely on input-output data to give a Hankel matrix representation of the set of system behaviours. They are poorly suited to situations where both process noise and measurement noise dominate the behaviour whereas Kalman filters optimally estimate system states in this scenario. We derive a data-driven Kalman filter formulation based on dynamic evolution of Hankel matrix output predictions. ...Software -
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qcscine/utilities: Release 10.0.0
(2024)Changes: Tests for the QM/MM transition state optimizer In case the atom coordinates given to a GeometryOptimizer are identical to the coordinates of the underlying calculator and a Hessian is requested, it is checked if this result is already present in the calculator to avoid an unnecessary calculation. The Thermochemical Calculator can now be constructed with a PartialHessian. The property PartialGradients is now available. It ...Software -
qcscine/readuct: Release 6.0.0
(2024)Changes: Add test for QM/MM transition state optimization Improve automatic mode selection by introducing a mode score considering a weighted sum of the contributions of the relevant atoms and the wavenumber of the mode. Add the option to export the selected mode of a transition state optimization. Enable thermochemistry calculations for single atoms The one-electron integrals may be written to file through a dedicated integral ...Software -
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qcscine/xtb_wrapper: Release 3.0.1
(2024)Changes: Fix segfault if an empty structure was suppliedSoftware -
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qcscine/molassembler: Release 3.0.0
(2024)Changes: Add overload to editing::substitute to specify which sides are substituted Add BondDiscretizationOption::RoundToNearest to IO::split to be consistent with IO::readSoftware -
qcscine/serenity_wrapper: Release 3.1.0
(2024)Changes: Add unit tests for Python package and remove obsolete testsSoftware -
qcscine/development-utils: Release 9.0.0
(2024)Changes: Add CMake import for pugiXML Add CMake import for SCINE Swoose Add CMake import for Sundials UpdateGoogleTest to 1.12.1Software -
qcscine/heron: Release 2.0.0
(2024)Changes: Add SCINE Chemoton tab to run explorations from within Heron Add tab to run the Chemoton Steering Wheel Add SCINE ReaDuct tab to carry out any ReaDuct task (e.g., structure optimizations) Modify Interactive to run with any SCINE backend calculator Add QM/MM capabilities, SFAM parametrization, and automated QM region selection to Interactive including database support Add option to construct Chemoton aggregate and reactive ...Software -
qcscine/chemoton: Release 4.0.0
(2024)Changes: Move network refinement to separate folder Move all filters to separate folder Move reaction rules to separate folder Remove deprecated database queries Removed some gear options such as pre_refine_model in favor of the default model field Set the default model option with PlaceHolderModel and check if it is still present before launching the gear to make sure that an intended model is used Small changes to the default ...Software -
qcscine/swoose: Release 2.1.0
(2024)Changes: rework non-bonded interaction calculation to increase memory efficiency.Software -
qcscine/kinetx: Release 3.0.0
(2024)Changes: Update address in license Interface Sundials and add CVODE-BDF integratorSoftware -
qcscine/puffin: Release 2.0.0
(2024)Changes: Automatic QM region selection for QM/MM. Job that tries to find a new reaction starting from a transition state guess only. Job that carries out a fast dissociation reaction trial protocol after optimizing the input structure. Remove scine_step_refinement job. Add the option allow_exhaustive_product_decomposition to jobs that carry out reaction trials, which allows products to decompose and re-optimize them until no further ...Software -
qcscine/database: Release 1.4.0
(2024)Changes: Remove MODEL_TRANSFORMATION elementary step type Exact type of stored integers in the database is checked before retrieval in case fields have been manipulated with other MongoDB applications Projection options are added to almost all internal database queries to reduce the bandwidth requirements. Added support for list-of-lists of integers as elements in value collections (calculation settings etc.).Software