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qcscine/utilities: Release 9.0.0
(2023)Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added transition state optimizer for QM/MM Molecular trajectories in the PDB file format can now be read. Improve support for compilation on ...Software -
qcscine/core: Release 6.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) 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/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/readuct: Release 4.0.0
(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 optimizationSoftware -
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qcscine/utilities: Release 5.0.0
(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 -
qcscine/puffin: Release 1.0.0
(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 -
qcscine/readuct: Release 4.1.0
(2022)Changes: Allow for custom observers in optimization tasks Various improvementsSoftware -
qcscine/utilities: Release 6.0.0
(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 ...Software