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qcscine/development-utils: Release 5.1.0
(2023)Changes: Add CMake import for Spglib Add CMake import for JSON by nlohmann Add some download helper functions Update LBFGS++ to version 0.2 Various bugfixes and improvementsSoftware -
qcscine/utilities: Release 7.0.0
(2023)Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic data structures. Ease communication between forked processes for monitoring calculations. Various bugfixes and improvements Added data structures ...Software -
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qcscine/readuct: Release 4.1.0
(2022)Changes: Allow for custom observers in optimization tasks Various improvementsSoftware -
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 4.0.0
(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 -
qcscine/puffin: Release 1.1.0
(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 -
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 -
qcscine/utilities: Release 4.0.0
(2021)Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent calculations and to retrieve molecular orbital coefficients Add support for Turbomole Improve MD: Fix a bug regarding the time step size, check ...Software