Search Results for "open-shell" - Page 6
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Showing 2179 open source projects for "open-shell"
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seaborn
Statistical data visualization in Python
Seaborn is a Python data visualization library based on matplotlib. It provides a high-level interface for drawing attractive and informative statistical graphics. Seaborn helps you explore and understand your data. Its plotting functions operate on dataframes and arrays containing whole datasets and internally perform the necessary semantic mapping and statistical aggregation to produce informative plots. Its dataset-oriented, declarative API lets you focus on what the different elements of... -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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The auditory modeling toolbox (AMT) is a Matlab/Octave toolbox for the development and application of auditory computational models. Over 50 auditory models implemented in Matlab, Octave, C, C++, and Python can be run from Matlab and Octave, on Windows and Linux. The AMT provides a well-structured in-code documentation, includes auditory data required to run the models. It integrates functionality to reproduce the model predictions. Model implementations can be evaluated in two stages,...
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OdooPLM
A Full PLM system based on odoo
...Official OdooPLM website https://odooplm.omniasolutions.website/ Try OdooPLM on Cloud at: https://www.v15.odooplm.cloud/ This project is maintained by OmniaSolutions. Find us at https://www.omniasolutions.website Odoo is a product of Odoo SA, world class leader in Open Source ERP system. Find it at https://www.odoo.com -
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Code_TYMPAN
Open source software calculating industrial noise in the environment
Code_TYMPAN™ is an open source software for calculating industrial noise in the environment. It allows dealing with 3D realistic geometries and has a convenient Human Machine Interface to help engineers to build 3D models and to achieve analysis needed in environmental noise studies. Code_TYMPAN™ allows developing your own calculation method from basic components and geometrical solvers. -
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congruity is a GUI application for programming Logitech(R) Harmony(TM) remote controls. congruity builds upon the work of the concordance project, which provides the underlying communication. Please use the concordance project mailing lists.
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GNU Health
GNU Health - The Free/Libre Hospital and Health Information System
GNU Health is the award-winning Hospital and Health Information System (HIS), declared a Digital Public Good and adopted by the United Nations . GNU Health Hospital and Lab information system is used by academic and research institutions around the globe. It is also used in public health system of countries such as Argentina, India, Jamaica, Laos, Cameroon, Suriname. GNU Health is an official GNU project. GNU Health is brought to you by GNU Solidario, an Non-Profit Organization (NGO)... -
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DAE Tools Project
Object-oriented equation-based modelling and optimisation software
DAE Tools is a cross-platform equation-based object-oriented modelling, simulation and optimisation software. It is not a modelling language nor a collection of numerical libraries but rather a higher level structure – an architectural design of interdependent software components providing an API for: - Model development/specification - Activities on developed models, such as simulation, optimisation, sensitivity analysis and parameter estimation - Processing of the results, such as... -
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Make sure to download from the link below and not the big giant button. I'm not sure how to fix that, so if you know!
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fas4sysmlv2
The FAS plugin for the upcoming systems modeling standard SysML v2
The FAS method enables the systematic and partially automated creation of functional architectures from use cases. This platform-independent software for Python supports the needed automation via the SysML v2 REST API. To get started, download the zipped release, unzip it, and follow the instructions provided via FAS4SysMLv2_InstallationAndUse.txt in the extracted folder. It may also be helpful to watch the video you find under "Project Samples", further below on this SourceForge page. -
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The MITK Workbench is a free, open-source application for medical image visualization, segmentation, registration, and much more. Beyond the Workbench application, MITK is a comprehensive C++ framework for medical image computing. It provides a modular foundation for extending the MITK Workbench with custom plugins or developing your own medical imaging applications and research prototypes.
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MCPower
MCPower — simple Monte Carlo power analysis for complex models
MCPower-GUI is a desktop application that provides a graphical interface for the MCPower Monte Carlo power analysis library. It guides users through the full workflow across three tabs: Model setup (formula input with live parsing, CSV data upload with auto-detected variable types, effect size sliders, and correlation editing), Analysis configuration (find power for a given sample size or find the minimum sample size for a target power, with multiple testing correction and scenario... -
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PYroMat
Thermodynamic properties in python
...Entropy, enthalpy, specific heats, inverse functions, and more are available from ideal gases, their mixtures, and multi-phase steam. Accurate, fast, and tested; PYroMat is the open-source solution for students, researchers, design engineers, and tinkerers everywhere who need thermodynamic properties. -
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations", J. ... -
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ChemCanvas
Chemical structure drawing tool
This is targeted to be the most intuitive opensource 2D chemical drawing tool. You can draw organic chemical structures and reactions very easily and quickly. Available to download for Windows and Linux (AppImage, Flatpak, Snap) -
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PyAMS
PyAMS (Python for Analog and Mixed Signals) CAD approach
PyAMS (Python for Analog and Mixed Signals) is used to simplify modeling analog elements and simulate electronic circuit The objectives of PyAMS is: - Drawing circuit by schematic (CAD approach); - Simulating the circuit; - Creating new symbols for models; - Creating new models of electrical elements by using Python language with pyams_lib; - Presenting simulation results in waveform or in probe; - PyAMS is developed with Python 3+, ElectronJS and NodeJs - Licensed under: PyAMS is free to use. GPLv3 . - Open source. -
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LabPlot
Data Visualization and Analysis
LabPlot is a FREE, open source and cross-platform Data Visualization and Analysis software accessible to everyone. -
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xrayutilities
a package with useful scripts for X-ray diffraction physicists
xrayutilities is a python package used to analyze x-ray diffraction data. It can support with performing diffraction experiments and used for common steps in the data analysis. It can read experimental data from several data formats (spec, edf, xrdml, ...); convert them to reciprocal space for arbitrary goniometer geometries and different detector systems (point, linear as well as area detectors); for further processing the data can be gridded (transformed to a regular grid). More... -
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gVirtualXRay
Virtual X-Ray Imaging Library on GPU
gVirtualXRay is a C++ library to simulate X-ray imaging. It is based on the Beer-Lambert law to compute the absorption of light (i.e. photons) by 3D objects (here polygon meshes). It is implemented on the graphics processing unit (GPU) using the OpenGL Shading Language (GLSL). SimpleGVXR is a smaller library build on the top of gVirtualXRay. It provides wrappers to Python, R, Ruby, Tcl, C#, Java, and GNU Octave. -
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XCSoar
... the open-source glide computer
XCSoar is a tactical glide computer for Android, Linux, macOS, and Windows. -
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Digraph3
A collection of python3 modules for Algorithmic Decision Theory
This collection of Python3 modules provides a large range of implemented decision aiding algorithms useful in the field of outranking digraphs based Multiple Criteria Decision Aid (MCDA), especially best choice, linear ranking and absolute or relative rating algorithms with multiple incommensurable criteria. Technical documentation and tutorials are available under the following link: https://digraph3.readthedocs.io/en/latest/ The tutorials introduce the main objects like digraphs,... -
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Tellurium
Model, simulate, and analyze biochemical systems using one tool.
Tellurium (te.) is a Python environment supporting Spyder2 IDE and Jupyter Notebook aimed for large-scale systems and synthetic biology simulation. It combines a number of existing libraries, including libSBML, libRoadRunner (including libStruct), libAntimony, and is extensible via tePlugins. In addition other tools kits such as matplotlib and NumPy are used to provide additional analysis and plotting support. -
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ANYstructure
GUI based steel structure calculation and optimization tool.
GUI based steel optimization tool for naval architects and structural engineers. Calculate and optimize the following: Minimum plate thickness (DNV/DNVGL-OS-C101) Minimum section modulus of stiffener/plate (DNVGL-OS-C101) Minimum shear area (DNVGL-OS-C101) Buckling (DNVGL-RP-C201) Fatigue for plate/stiffener connection (DNVGL-RP-C203) Compartments (tank pressures) are created automatically. Pressures on external hull (or any other generic location) is defined by specifying... -
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RetroScheme- Get Your Retrosynthesis
- RetroScheme is used for molecule sketching and retrosynthesis
RetroScheme was specifically designed to help Chemists in knowing potential starting material through retrosynthetic analysis. The App is basically a GUI wrapper for the library Aizynthfinder from Astrazeneca.. - The App is coupled with molecular sketching tool to sketch your compound - This was made to be easy for the user and can be used endlessly to assist in potential new drug synthesis -
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FFTW++ is a C++ header class for the FFTW Fast Fourier Transform library that automates memory allocation, alignment, planning, wisdom, and communication on both serial and parallel (OpenMP/MPI) architectures. In 2D and 3D, hybrid dealiasing of convolutions substantially reduces memory usage and computation time. Wrappers for C, Python, and Fortran are included.
