Projects

ESPResSo++

claimed by Max Planck Institute for Polymer Research

ESPResSo++ is a highy versatile, parallelized, scientific simulation software for coarse-grained simulations of atomic and molecular systems. ESPResSo++ is the descendant of the ESPResSo simulation software. It is implemented in C++ and controlled via Python.

ESPResSo Soft Matter Simulation Software

claimed by Max Planck Institute for Polymer Research

ESPResSo is a highly versatile software package for scientific simulations and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems.

FreeON

claimed by Los Alamos National Lab

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux ... [More] distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been [Less]

BRIAN simulator

Brian is a simulator for spiking neural networks available on almost all platforms. The motivation for this project is that a simulator should not only save the time of processors, but also the time of scientists. Brian is easy to learn and use, highly flexible and easily extensible. The Brian ... [More] package itself and simulations using it are all written in the Python programming language, which is an easy, concise and highly developed language with many advanced features and development tools, excellent documentation and a large community of users providing support and extension packages. [Less]

Force Field X

Force Field X is a group of open source (GPL v. 3), platform independent (Java Runtime Environment) modules for molecular biophysics. Key methods include: 1) Polarizable AMOEBA force fields 2) Particle-mesh Ewald electrostatics 3) Generalized Kirkwood continuum electrostatics ... [More] 4) X-ray and neutron crystallography refinement 5) Real space refinement for CryoEM 6) Methods for structure based drug design [Less]

playdoh

Playdoh is a pure Python library for distributing computations across the free computing units (CPUs and GPUs) available in a small network of multicore computers. Playdoh supports independent (embarassingly) parallel problems as well as loosely coupled tasks such as global optimizations, Monte ... [More] Carlo simulations and numerical integration of partial differential equations. It is designed to be lightweight and easy to use and should be of interest to scientists wanting to turn their lab computers into a small cluster at no cost. [Less]

walakula

Goal of Walakula (Word for Cloud in Sinhala) project is to define an easier and better interactions with clouds. We will provide an implementation of this API to support Amazon EC2, S3 APIs as those will be used in Amazon, Eucalyptus and Nimbus. Even though our target is to improve scientific ... [More] applications, it can also be used in other domains as well. [Less]

Statistical Extensions to the GSL

Statistical Extensions to the GNU Scientific Library (GSL).

ToSCo

ToSCo is a set of scientific computing programs, mainly for processing geophysical data. This project is associated to GêBR project. More about of GêBR is available at GêBR Home Page.

Sumatra

Sumatra is a tool for managing and tracking projects based on numerical simulation or analysis, with the aim of supporting reproducible research. It can be thought of as an automated electronic lab notebook for simulation/analysis projects.