Search Results for "open-shell" - Page 10
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Showing 1001 open source projects for "open-shell"
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Laxor is a C++ template library for componentwise tensor algebra, which uses the "Einstein" index notation in expressions and produces efficient binary code.
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cphcttoolbox
Cph CT Toolbox is a selection of Computed Tomography tools
Copenhagen Computed Tomography Toolbox is a collection of applications and libraries for flexible and efficient CT reconstruction. The toolbox apps generally take a set of projections (X-ray intensity measurements) and filter and back project them in order to recreate the image or volume that the projections represent. The project includes both mostly informative CPU implementations and highly efficient GPU implementations. Regular releases are hosted at the Python Package Index. -
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DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.
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VibroToolbox is a tool for research and education in vibrometry. Test your audio equipment, describe responses to vibratory stimulation and analyze directionality. It works with precision i/o hardware or simple sound cards, various sensors and speakers.
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vecds - Visual Editor of Crystal Defects - A QT and OSG application for visualization of atom-embedded grids.
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pyxaid
PYthon eXtension for Ab Initio Dynamics
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WavePacket
Dynamics of quantum systems, controlled by external fields
WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including... -
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smartblob
tiny code, html webcam game or plug brain in each blob, java server
...This small file contains its own source code including occamserver, a tiny general java server I built which I'll adjust to allow http streaming connections to stay open for faster ajax than a new web call each time. The reshaping and bouncing physics is by springs. -
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PhaseSpace
Analyse dynamical systems, plot its phase space and critical points.
Phase Space is born out of the need of a simple yet powerful open source tool to study dynamical systems. PhaseSpace allows you to plot the phase space of the dynamical system you are studying, its critical points and the curves of slope zero and infinite.It can also plot the solutions of the system and it's vector field. To use PhaseSpace you'll need to have Python installed along with Matplotlib and Numpy. -
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LOOS
Analyze molecular simulation data
LOOS is a light-weight object oriented software library for creating new tools for analyzing molecular simulation data, written in C++. The main design goal is to allow casual programmers to easily implement new analysis methods. THIS PAGE IS NO LONGER UPDATED. Please see https://github.com/GrossfieldLab/loos for all recent developments -
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GMES
GMES is a free Python package for FDTD electromagnetic simulations.
GMES is a free finite-difference time-domain (FDTD) simulation Python package developed at GIST to model photonic devices. Its features include simulation in 1D, 2D, and 3D Cartesian coordinates, distributed memory parallelism on any system supporting the MPI standard, portable to any Unix-like system, variuos dispersive ε(ω) models, CPML absorbing boundaries and/or Bloch-periodic boundary conditions, and arbitrary material and source distributions. GMES officially stands for GIST... -
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tranci
Calculate electronic properties of transition metal atoms
Computational package to study transition metal atoms in surfaces, focusing on the effects of crystal field, spin orbit coupling and electronic interactions. Inputs are written in an user friendly interface, and creates a pdf and graphics with the results. -
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FAST Simulations
An Open source Analysis and SImulation Toolbox for Fuel Cells
...Derivative works of FAST-FC include FC-APOLLO which is a forked branch of this project intended to capture the code state at the exit of the funded DOE project. FAST-FC is the open and active community branch. FAST-FC is developed and maintained by the original creator and developer, David B. Harvey. Features of FAST-fc include transport of gases and liquids, multi-step reaction kinetics, transient and steady state operation for performance and durability, and scalable dimensionality from 1D - 3D domains. ... -
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,... -
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Python library to perform electronic structure calculations with tight binding models in different types of lattices and different dimensionalities. It allows to include different terms in the Hamiltonian as sublattice, exchange field or magnetic field. Provides functions to calculate different Green functions, band structure, density of states, transport using Landauer formula, topological invariants, etc.
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Open XAL
Accelerator Physics Framework
Open XAL is an open source development environment used for creating accelerator physics applications, scripts and services. This project is a collaboration among SNS, CSNS, ESS, GANIL, TRIUMF and FRIB. -
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CPPLapack is a c++ class wrapper for BLAS, LAPACK and PARDISO. Its special features are the followings. [1]User-friendly interface [2]Hi-speed matrix calculations using BLAS and LAPACK [3]Minimized number of copy times using Smart Temporary system
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OPar
OPen ARchitecture PARallel PARticle code
NOTICE: The current version of OPar is hosted on GitHub https://github.com/holgerschmitz/Opar This repository on Sourceforge is no longer maintained! OPar is an open architecture Particle-In-Cell (PIC) code for plasma simulations. The code is based on the Schnek framework. -
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**we moved to github** https://github.com/gimli-org/gimli Geophysical Inversion and Modeling Library
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SPIW - Scanning Probe Image Wizard
Scanning Probe Image Wizard - MATLAB Toolbox
...SPIW also has a very basic GUI for browsing and exporting images. For information on SPIW's performance see our publication ( http://dx.doi.org/10.1063/1.4827076 ) in the Review of Scientific Instruments. A related open-source project SPIEPy (https://pypi.python.org/pypi/SPIEPy/) is developing a python library to for automated SPM imaged enhancement. SPIEPy brings many SPIW algorithms to the Python user. -
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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The Ground Station Software Suite projects aims at providing free, useful software tools for ham radio operators. Currently, this projects hosts the Grig communication radio control. The source repository has been moved over to github.
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LateXSL is a set of XSLT stylesheets that translates LaTeX embedded in a Web page into HTML, so that math typed directly into a web page as LaTeX is displayed as math in a viewer's browser. The stylesheets may be applied in the browser or by a server.
