Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statistics and machine learning tools (PCA, k-fold cross-validation, kernel ridge regression) Add chemical representations for machine-learned force fields Charge Model 5 corrections for Hirshfeld atomic partial charges Add various conceptual DFT quantities Enable access to the density matrix and GTOs in Python Improve Dimer transition state search algorithm Add implicit solvation option to ORCA and Gaussian interfaces Add python bindings sphinx documentation Separate Settings from its base ValueCollection in python binding
This release adds several new features, first among them Python 3 support. Changelog added calcu...
Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defin...
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to resp...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction A...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbo...
Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface ...
Changes: Add Newton trajectory scans, searching for transition state guesses Add option to autom...
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added mor...
Changes: parametrization of SFAM molecular mechanics model (large and small systems) GAFF molecu...
Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, inclu...
Initial features: Connection manager for MongoDB servers Definition of specialized classes for d...
Changelog for QCoDeS 0.17.0 The August 2020 release of QCoDeS. Note: QCoDeS no longer officially sup...
This release adds several new features, first among them Python 3 support. Changelog added calcu...
Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defin...
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to resp...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction A...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbo...
Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface ...
Changes: Add Newton trajectory scans, searching for transition state guesses Add option to autom...
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added mor...
Changes: parametrization of SFAM molecular mechanics model (large and small systems) GAFF molecu...
Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, inclu...
Initial features: Connection manager for MongoDB servers Definition of specialized classes for d...
Changelog for QCoDeS 0.17.0 The August 2020 release of QCoDeS. Note: QCoDeS no longer officially sup...
This release adds several new features, first among them Python 3 support. Changelog added calcu...
Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defin...
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to resp...