Search Results for "open-shell" - Page 15
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Showing 1001 open source projects for "open-shell"
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Nuclei
Feature rich GUI for nuclear decay schemes
Nuclei is a software tool for the displaying of nuclear decay schemes and estimated energy spectra, the calculation of angular γ emission anisotropies, and the automated search for appropriate decay cascade properties. It uses the Evaluated Nuclear Structure Data Files (ENSDF). A description of Nuclei's functionality and results obtained using its search method was published in Nuclear Instruments and Methods in Physics Research, Section A: M. Nagl, et al., NIM A 726 (2013),... -
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E.N.M.L. means Environmental Noise Model Language. The target of the project is the definition of a XML specification model mainly devoted to electronic acoustic data exchange. ENML aims to format ANY kind of noise measurement.
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Molcrunch
An atomic or molecular electronic properties computational package
...The package is completely modular, allowing control over ordering of most steps within the limitations imposed by the theory. Flow is controled completely by tcsh shell scripts, many of which are provided in the package. Users may devise their own scripts, of course. -
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RaTrav
mean first passage times and node occupancies calculations
RaTrav tool was designed to support computational biology studies where mean first-passage times (MFPTs) between initial and single or multiple final states in network-like systems are used. The tool approves arbitrary networks (graphs) where a dynamics of the Markovian type takes place. Two methods are made available for which their efficiency is strongly dependent on the topology of the defined network: the combinatorial Hill technique and the Monte Carlo simulation... -
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...The primary goal of the project is to deliver the open source that provides the foundation for potentially complex CFD solutions capable of carrying computing in the distributed environment and particularly the Cloud computing.
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Runge
Runge is an Interactive Solver for Systems of Differential Equations
...When it needs to compute derivatives (Jacobian matrix, for example) it does that analytically, i.e. without using numerical methods. It's portable. It works on Windows and Linux 32 and 64 bit and Mac OS X 64 bit. It's open. It allows you to implement and embed your own algorithms (aka "solvers"). It's easy to use. It allows to export results to MS Excel and MATLAB. It's multilingual. It currently supports Englis and Russian languages. It's free. It's distributed under the Boost Software License. -
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Resistor Color Calculator
Just a basic 4 band resistor color calculator with chart.
Just a basic 4 band resistor color calculator with chart. -
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This is a set of spectral models for use in the astronomical X-ray spectral modeling program XSPEC. The models calculate X-ray emission line Doppler profiles from the winds of OB stars.
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Simcas is a simple and very flexible analog simulator. SimCAS uses symbolic equations to define components and solves the net system by using a "Computer Algebra System" algorithm.
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An application programming (API) and graphical user interface (GUI) to facilitate the use of PENELOPE's program PENEPMA.
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The parallelized FDTD Schrodinger Solver implements a parallel algorithm for solving the time-independent 3d Schrodinger equation using the finite difference time domain (FDTD) method. See the Hosted Apps > MediaWiki menu item for more information.
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Hy3S uses advanced MPI parallelized hybrid stochastic simulation methods to quickly compute the dynamics of biochemical networks with thousands of species/reactions. Many features included (see Home Page). An easy-to-use GUI (Matlab req) is included.
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iAIDA
iAIDA is a C++ implementation of the AIDA interfaces.
iAIDA is an implementation in C++ of the AIDA Abstract Interfaces for Data Analysis, a set of interfaces designed for data analysis. Initially designed for use in experimental and theoretical physics, the AIDA interfaces can also be used in other fields. -
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TMVA Toolkit for Multi Variate Analysis
A ROOT-integrated toolkit for multivariate analysis
TMVA is a ROOT-integrated toolkit for multivariate classification and regression analysis. TMVA performs the training, testing and performance evaluation of a large variety of multivariate methods. Since 2013, TMVA has been fully integrated with ROOT and is distributed as part of it. The new homepage of TMVA is https://root.cern -
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VisIVO Gateway Portlets
Portlets to submit VisIVO Server jobs
Portlets to submit VisIVO Server jobs to analyze and create customized views of 3D renderings from astrophysical datasets. -
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Handles Hexahedral, Tetrahedral, Quadrilateral, and Triangle meshes. Lagrangian, Hierarchic, and Monomial finite elements. Interface to PETSc solvers, adaptive mesh refinement, and extreme portablility.
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InterferenceSimulator
Demonstrates quantal two-slit Fresnel interference patterns.
InterferenceSimulator is a program demonstrating quantal two-slit Fresnel interference patterns with one, the other, or both slits open. A magnetic flux situated between the two slits allows demonstration of the Aharonov–Bohm effect. Simulations with short de Broglie wavelengths illustrate the classical limit of quantum mechanics. Because of the universality of wave phenomena, this program can also demonstrate the geometrical-optics limit of wave optics for small wavelengths. -
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NWFET-Lab
NWFET-Lab: Nanowire device simulation package
NWFET-Lab: Nanowire device simulation package. Copyright (c) 1995-2013 by Jose Maria Castelo and Klaus Michael Indlekofer. All rights reserved. Note: Special restrictions apply. See disclaimers below and within the distribution. (We are not affiliated in any way with companies/persons mentioned above. All brand names and trademarks are property of their respective owners.) -
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MPQC
Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. -
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fit2dcorr
SAXS 2D > 1D data reduction software, wrapper for Fit2D
The project's repository has moved to github. Please use the repository at https://github.com/Niels-Bohr-Institute-XNS-StructBiophys/fit2dcorr for the new updated versions. The old version is kept at sourceforge. Keywords: fit2d SAXS azimuthal averaging batch processing absolute units (exposure time, transmission, sample thickness) error bars C++ Unix OpenMP -
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Maximum packing densities for individual, polydisperse (diameter), ellipitic platelets and stacks of them (max 5 platelets per stack implemented). Size fractionating for stacks (platelets with diameters below a cut-off diameter remain as individual platelets all others assemble in stacks) can be included. Considers only hard interactions and assumes spherical exclusion volumes.
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X-Freq
X-Ray Reflectivity Frequency Analysis
Analyze the thicknesses of a sample from an x-ray reflectivity dataset using Fourier Transform techniques. -
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The main scope of the program is to take Thermo-Calc or Dictra (both registered trademarks) and transform them into nicely formatted encapsulated postscript diagrams, generated by gnuplot. But exp2plt can also be used as a graphical interface to gnuplot.
