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qcscine/qcmaquis: Release 3.1.4
(2024)Fix compilation error from newer compilers due to missing include statementsSoftware -
ReiherGroup/CoRe_optimizer: Release 1.0.0
(2024)Implementation of the Continual Resilient (CoRe) optimizer for PyTorch: Adam-like step size update RPROP-like step size update plasticity factor based on importance score weight decay foreach implementation minimization and maximizationSoftware -
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qcscine/xtb_wrapper: Release 3.0.0
(2024)Changes: Enable external point charges for QM/MM Update address in licenseSoftware -
qcscine/core: Release 6.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/development-utils: Release 8.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update Pybind11 to version 2.10.4 Update address in licenseSoftware -
qcscine/puffin: Release 1.3.0
(2024)Changes: Store found elementary step even if none of the endpoints corresponds to the initial starting structures Add restart information with valid TS for jobs trying to find new elementary steps, where the IRC failed to produce different endpoints Consider potential surface structures for label determination of new structures Logic to transfer indices information and other complex properties from reactants to products Save close ...Software -
qcscine/chemoton: Release 3.1.0
(2024)Changes: Add SteeringWheel infrastructure for actively steering explorations. Add ThermoAggregateHousekeeping gear which allows sorting of structures with a frequency check. AtomPairFunctionalGroupFilter for specifying pairs of functional groups that are allowed to react. CentralSiteFilter to focus explorations on certain elements, suited well for homogeneous catalysis. New ElementaryStepGear to focus explorations on certain ...Software -
qcscine/readuct: Release 5.1.0
(2024)Changes: Enable QM/MM methods for all tasks Improve support for compilation on Windows (MSVC) Add Python binding for reading YAML input files Update address in licenseSoftware -
qcscine/database: Release 1.3.0
(2024)Changes: Add restart_information field to Calculation Add pressure to Model Add MODEL_TRANSFORMATION elementary step type Change DB version to 1.2.0 and provide update script Add additional structure labels for intermediate structures of calculations Python package now includes pure Python code for more complex query utilities. This code is added in the modules queries, energy_query_functions, compound_and_flask_creation, ...Software