Search Results for "computational chemistry software"
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Showing 17 open source projects for "computational chemistry software"
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Catlab.jl
A framework for applied category theory in the Julia language
Catlab.jl is a framework for applied and computational category theory, written in the Julia language. Catlab provides a programming library and interactive interface for applications of category theory to scientific and engineering fields. It emphasizes monoidal categories due to their wide applicability but can support any categorical structure that is formalizable as a generalized algebraic theory. First and foremost, Catlab provides data structures, algorithms, and serialization for... -
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Agents.jl
Agent-based modeling framework in Julia
Agents.jl is a pure Julia framework for agent-based modeling (ABM): a computational simulation methodology where autonomous agents react to their environment (including other agents) given a predefined set of rules. The simplicity of Agents.jl is due to the intuitive space-agnostic modeling approach we have implemented: agent actions are specified using generically named functions (such as "move agent" or "find nearby agents") that do not depend on the actual space the agents exist in, nor... -
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ModelingToolkit.jl
Modeling framework for automatically parallelized scientific ML
ModelingToolkit.jl is a modeling language for high-performance symbolic-numeric computation in scientific computing and scientific machine learning. It then mixes ideas from symbolic computational algebra systems with causal and acausal equation-based modeling frameworks to give an extendable and parallel modeling system. It allows for users to give a high-level description of a model for symbolic preprocessing to analyze and enhance the model. Automatic symbolic transformations, such as... -
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Knet
Koç University deep learning framework
Knet.jl is a deep learning package implemented in Julia, so you should be able to run it on any machine that can run Julia. It has been extensively tested on Linux machines with NVIDIA GPUs and CUDA libraries, and it has been reported to work on OSX and Windows. If you would like to try it on your own computer, please follow the instructions on Installation. If you would like to try working with a GPU and do not have access to one, take a look at Using Amazon AWS or Using Microsoft Azure. If... -
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LuaRadio
A lightweight, embeddable software-defined radio framework
...LuaRadio can be used to rapidly prototype software radios, modulation/demodulation utilities, and signal processing experiments. It can also be embedded into existing radio applications to serve as a user-scriptable engine for signal processing. LuaRadio blocks are written in pure Lua, but can use LuaJIT's FFI to wrap external libraries, like VOLK, liquid-dsp, and others, for computational acceleration, sophisticated processing, and interfacing with SDR hardware. -
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The HTCService provides a web service based gateway to submit jobs to TIGR's computational grid. It is an abstraction layer that simplifies programming against the native grid commands.
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An open source workbench for chemo- and bioinformatics built on the Eclipse Rich Client Platform (RCP).
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We aim to develop a transformative computational method for automatic discovery of a set of dynamical rules that best captures both state transition and topological transformation in the data of spatio-temporal evolution of a complex network.
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Cray Containment Domains
Containment Domains are a framework for computational resiliency
CDs can be thought of as a mechanism to support fine-grained, hierarchical, application-directed, uncoordinated checkpoint and restore. Containment Domains (CDs) were created to allow an application to recover in the face of various types of component failures, including hard (e.g. persistent) and soft (e.g. transient) hardware failures, transient software failures, and complete node failures. -
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The Virtual Commons (http://commons.asu.edu) is an open software initiative devoted to computational experiments on collective action and resource governance and funded by Arizona State University's Center for Behavior, Institutions, and the Environment (http://cbie.asu.edu). NOTE: we've moved our development to GitHub at https://github.com/virtualcommons - please look for the latest versions there.
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Low-latency high speed hybrid framework-library for utilizing the IBM Cell processor SPE units (PS3, QS20) to carry out computational tasks. Provides some DSP tasks such as FFT and complex MAC. Thread-safe and easily extensible with new arithmetics tasks
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A fully customizable, extensible, scalable computational engine pluggable with various statistical and mathematical engines (R, Matlab, Octave, scilab...) The main focus and datatype considered is timeseries: the project contains also a portable and effi
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Alchemi is a .NET grid computing framework that allows you to painlessly aggregate the computing power of intranet and Internet-connected machines into a virtual supercomputer (computational grid) and to develop applications to run on the grid.
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An adaptive mini database learns algorithmic operations for data intensive algebraic computational methods within a pervasive computing graph. It also provides generic structures and algorithms as a data fabric.
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yagdt (Yet Another Graph Drawing Tool) is a plugin-based graph drawing application & distributed graph storage engine.
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SuperG is a code library written in Python intended to quickly enable programmers in a scientific environment to manage data files created by dispersed scientific instrumentation.
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