Search Results for "open-shell" - Page 4
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641 projects for "open-shell" with 2 filters applied:
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Geophysical Library is a C++-library to handle geophysical data. At the moment the focus is on magnetotelluric and seismic data. It also includes a genetic algorithm for data inversion, signal processing and statistics routines.
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F3DM
Finite Element Method on 3D Meshes
f3dmlib is a FEM library that can read, write and analyse 3D tetrahedral meshes, minimize a given functional, and refine the resulting meshes. The minimization is parallelized with OpenMP. Three main features in unstable 1.8.x version (available via GIT): quadratic elements, periodic boundary conditions, and the solver for scalar and electromagnetic wave equations. f3dmgeom is a collection of a few simple tools for creating surface meshes for tetgen. It can handle simple geometries only. -
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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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labman2
A web database for experimental results of research
A database with a web interface for storing the experimental results of research, aimed at ease of adding new types of data. Goal is to make adding as simple as one day for an unexperienced in programming scientist to add a new type of data similar to an existing type, by preparing two - three files analogues to the existing ones. An experienced programmer should need only one day to one week for adding a totally new kind of data like arrays with more dimensions that was available before. -
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QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.
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Simulation of water waves on the X Windows desktop. Windows and mouse are like ships on the sea. Each movement of these ends up in moving water waves. You can even have rain and/or storm stirring up the water.
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LaueTools
open source python packages for X-ray MicroLaue Diffraction analysis
LaueTools is an open-source project for white beam Laue x-ray microdiffraction data analysis including tools in image processing, peaks searching & indexing, crystal structure solving (orientation & strain) and data & grain mapping visualisation. Python 3 Code and new features are now at: https://gitlab.esrf.fr/micha/lauetools -
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Xoptfoil
Airfoil optimization with Xfoil
Airfoil optimization using the highly-regarded Xfoil engine for aerodynamic calculations. Starting with a seed airfoil, Xoptfoil uses particle swarm, genetic algorithm and direct search methodologies to perturb the geometry and maximize performance. The user selects a number of operating points over which to optimize, desired constraints, and the optimizer does the rest. -
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Jam--Nuclear Physics Data Acquisition
Java-based nuclear physics data acquisition.
This project now lives at https://github.com/dwvisser/jam-daq-code/ Jam is an easy-to-use self-contained data acquisition and analysis system for VME-based (or CAMAC-based) nuclear physics experiments. Jam has an easy, standard GUI for taking and sorting multi-parameter event-based data into 1-d and 2-d histograms. -
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AnharmoniCAOS
Cagliari-Orsay model for anharmonic molecular spectra in 2nd order PT
Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances). -
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A command-line tool for numerical reconstruction of digital holograms (formerly known as "HoloPlay")
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Finite Transform Library
A Library is for Finite Transforms
The Library is for Finite Transforms such as the Number Theoretic Transform (NTT) and Finite Radon Transform (FRT). Current modules include NTTW for NTTs with high resolution (microsecond) timing, basic array and imaging. The transforms are optimised for performance. -
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lottie vectors
Create, display and process 2D vectors in a 3D window.
Lottie Vectors is an application for Matlab that alows you to do some pretty neat things -with vectors. More exactly -displaying them in ways that hopefully will allow you to explore and better understand your vector data. The basic idea is simple, take a vector defined in one of a few different types of data formats and map it on the screen. Add another vector and you start to form a 'route'. Each route or position vector can be accompanied with a 'force' vector. This can be used to... -
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MCTDHTools
A library to easily analyse output of the Heidelberg MCTDH code
This project aims to provide a set of routines to easily read in and manipulate the output of the Heidelberg MCTDH code. The goal is to enable a new user to quickly get started with writing custom analysis programs. Also, it should enable more experienced users (== us) to write small, clean, and testable analysis programs, something that seems incompatible with the Fortran-77 code of the Heidelberg MCTDH package. -
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A Suite of Programs implementing a fast approach to the Debye Function Analysis (DFA) of powder diffraction data from nanocrystalline and/or non-ordered materials. See J. Appl. Cryst. 2015, 48, 2026-2032
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YCTget
Program to fetch datas from YC-7x7 dataloggers from YCT
We needed a datalogger, we found one. But the supplied VB6 program was very crappy, _really_ unusable, even on old XP machines. So I did mine, able to run under windows and linux. All the fun was to reverse the (binary) RS232 protocol. Our is a YC-727D with 2 thermocouple inputs, but the protocol is the same for 1, 2, 3 or 4 inputs models (YC-717, YC-727, YC-737, YC-747). Bytes orders needs to be checked for 3th and 4nd channels tough. -
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TROPICS - Trajectory of Particle In a Crystal Simulator программный комплекс для моделирования траекторий движения быстрых заряженных частиц в осевых и плоскостных каналах кристалла под ОС Windows и Linux. Комплекс легко расширяется плагинами, может работать как в графическом режиме, так и в консольном для простого встраивания в другие программы. Комплекс обладает богатым количеством возможностей и настроек. Для построения графиков используется графическая библиотека MathGL...
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Now maintained at github.com/spacepy/spacepy Space Science library for Python - contains superposed epoch classes, drift shell tracing, access to magnetic field models, streamline tracing, bootstrap confidence limits, time and coordinate conversions, etc.
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AcMus is a project on musical acoustics devoted to the development of models and computer tools for the study of room acoustics and focus on helping the investigation of issues related to the design, control and acoustic treatment of environments. AcMus has not been maintained for a few years now, but the code may still be useful. We consider the current repository to be at https://gitlab.com/ccsl-usp/acmus .
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x-ballistics
a browser based ballistics calculator for arrows and bullets
Browser based ballistics calculator for arrows and bullets: http://www.x-ballistics.eu/app/web/ballistics/index -
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MatNMR is a highly flexible toolbox for processing 1D and 2D NMR/EPR spectra in MATLAB and creating high-quality 1D, 2D or 3D plots. Fully GUI and/or script-based.
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I.S.A.A.C.S. Interactive Structure Analysis of Amorphous and Crystalline Systems is a cross-platform software developed to analyze the structural characteristics of three-dimensional models built by computer simulations.
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JPIV
Particle Image Velocimetry
JPIV is a platform independent, graphical stand-alone application for Particle Image Velocimetry (PIV) written in Java. PIV is an optical technique for measuring fluid flow velocities. JPIV moved to GitHub. Please visit us at: https://eguvep.github.io/jpiv/ -
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einspline is a C library for the creation and evaluation of interpolating cubic basis splines (B-splines) in 1D, 2D, and 3D. It supports both uniform and nonuniform meshes, single and double precision, and real and complex data.
