Initial features: Connection manager for MongoDB servers Definition of specialized classes for data objects that encode chemical reaction networks All functionalities present in C++ and Python3 bindings Initial classes: Structure Compound (aggregate of Structures) ElementaryStep Reaction (aggregate of ElementarySteps) Property (Data class attached to Structures) BoolProperty (bool/bool) NumberProperty (double/float) StringProperty (string/str) VectorProperty (Eigen::VectorXd/numpy.ndarray) DenseMatrixProperty (Eigen::MatrixXd/numpy.ndarray) SparseMatrixProperty (Eigen::SparseMatrix/scipy.sparse.csr_matrix) Calculation Initial collections: structures compounds elementary_steps reactions properties c...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Support for stable intermediate complexes and barrier-less reactions Strongly int...
InSilicoLab for Chemistry with its experiments and QC Advisor are the tools assisting PL-Grid users ...
Changes (require updates): Structures are now sorted into aggregates which can be Compounds or Fl...
Python rewrite, and open source release with the following initial features: Scriptable framework...
Initial Features: Main Molecular Viewer Real-time calculations of energies and forces (using ...
Initial Features: Four reaction template flavors (many features are only geared towards the first...
Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, inclu...
Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statist...
Changes: Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes) ...
Changes: Introduce Pathfinder, a graph-based approach to analyze how compounds are connected via ...
Changes: getAggregate per default recursively looks up the original structure in case the method ...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Support for stable intermediate complexes and barrier-less reactions Strongly int...
InSilicoLab for Chemistry with its experiments and QC Advisor are the tools assisting PL-Grid users ...
Changes (require updates): Structures are now sorted into aggregates which can be Compounds or Fl...
Python rewrite, and open source release with the following initial features: Scriptable framework...
Initial Features: Main Molecular Viewer Real-time calculations of energies and forces (using ...
Initial Features: Four reaction template flavors (many features are only geared towards the first...
Changes: Add improved handling of kill (SIGINT) and terminate (SIGTERM) signals to engines, inclu...
Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statist...
Changes: Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes) ...
Changes: Introduce Pathfinder, a graph-based approach to analyze how compounds are connected via ...
Changes: getAggregate per default recursively looks up the original structure in case the method ...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and...
Changes: Support for stable intermediate complexes and barrier-less reactions Strongly int...
InSilicoLab for Chemistry with its experiments and QC Advisor are the tools assisting PL-Grid users ...