Search Results for "open-shell" - Page 23
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Showing 2982 open source projects for "open-shell"
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SciMLBenchmarks.jl
Benchmarks for scientific machine learning (SciML) software
SciMLBenchmarks.jl holds webpages, pdfs, and notebooks showing the benchmarks for the SciML Scientific Machine Learning Software ecosystem. -
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WhereTraits.jl
Traits for julia: dispatch on whatever you want using where syntax
Welcome to WhereTraits.jl. This package exports one powerful macro @traits with which you can extend Julia's where syntax in order to support traits definitions. In addition, WhereTraits comes with a standardized way how to resolve ambiguities among traits, by defining an order among the traits with @traits_order. Under the hood @traits uses normal function dispatch to achieve the speed and flexibility, however, julia function dispatch can lead to ambiguities. With traits these can easily... -
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS. -
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jOcular
Optical Design Software for simulating systems of lenses, prisms, etc.
Optical Design Software for optical systems comprised of light sources, lenses, apertures, prisms, imagers, photometers, etc. Simulate light through the system and compute images and intensities at various locations in the design. -
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Experimental OpenGl night sky rendering by making full use of modern PCs hardware. Writing another planetarium is crazy? It's Glunatic!
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Parameters.jl
Types w/ default field values, keyword constructors, (un-)pack macros
This is a package I use to handle numerical-model parameters, thus the name. However, it should be useful otherwise too. -
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GTB: Graphics Toolbox
C++ libraries and apps for computer graphics and data visualization
The Graphics Toolbox (GTB) is a collection of C++ libraries and apps for computer graphics and data visualization. Wagner Correa initially created GTB as part of his Ph.D. research at Princeton University in collaboration with Professor Claudio Silva and Dr. James Klosowski. Several other researchers later contributed to GTB (see the AUTHORS file). -
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Kinetic.jl
Universal modeling and simulation of fluid mechanics upon ML
Kinetic is a computational fluid dynamics toolbox written in Julia. It aims to furnish efficient modeling and simulation methodologies for fluid dynamics, augmented by the power of machine learning. Based on differentiable programming, mechanical and neural network models are fused and solved in a unified framework. Simultaneous 1-3 dimensional numerical simulations can be performed on CPUs and GPUs. -
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DataVoyager.jl
Julia wrapper for the Voyager data exploration tool
This package provides Julia integration for the Voyager data exploration tool. DataVoyager.jl can be used for data exploration. It can help you visualize and understand any data that is in a tabular format. -
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TexGen is a geometric textile modelling software package to be used for obtaining engineering properties of woven textiles and textile composites. Citing TexGen We would be grateful if you could acknowledge use of TexGen where appropriate and suggest using one of the following references: L P Brown and A C Long. "Modelling the geometry of textile reinforcements for composites: TexGen", Chapter 8 in "Composite reinforcements for optimum performance (Second Edition)", ed. P Boisse,...
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ipyvolume
3d plotting for Python in the Jupyter notebook
3d plotting for Python in the Jupyter notebook based on IPython widgets using WebGL. Create quiver plots (like scatter, but with an arrow pointing in a particular direction). Render in the Jupyter notebook, or create a standalone html page (or snippet to embed in your page). Render in stereo, for virtual reality with Google Cardboard. Animate in d3 style, for instance, if the x coordinates or color of a scatter plots changes. Animations / sequences, all scatter/quiver plot properties can be... -
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GraceGTK
Draw curves, colored 2D maps with CAD capabilities
GraceGTK features: Import numerical data to draw curves or colored 2D maps with level contour lines Transform data (Fourier, wavelets), apply filters, fit curves Interactive GUI with CAD capabilities to add drawings Commands interpreter to automate work More details in Files/doc/GraceGTK.pdf file GraceGTK was forked from grace-5.1.22 in 2009. The enhanced commands interpreter has an ascending compatibility with old Grace scripts. -
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ProxSDP.jl
Semidefinite programming optimization solver
ProxSDP is an open-source semidefinite programming (SDP) solver based on the paper "Exploiting Low-Rank Structure in Semidefinite Programming by Approximate Operator Splitting". The main advantage of ProxSDP over other state-of-the-art solvers is the ability to exploit the low-rank structure inherent to several SDP problems. -
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Transducers.jl
Efficient transducers for Julia
Transducers are transformations of "sequence" of input that can be composed very efficiently. The interface used by transducers naturally describes a wide range of processes that is expressible as a succession of steps. Furthermore, transducers can be defined without specifying the details of the input and output (collections, streams, channels, etc.) and therefore achieves a full reusability. Transducers are introduced by Rich Hickey, the creator of the Clojure language. His Strange Loop... -
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Gaius.jl
Divide and Conquer Linear Algebra
Gaius.jl is a multi-threaded BLAS-like library using a divide-and-conquer strategy to parallelism, and built on top of the fantastic LoopVectorization.jl. Gaius spawns threads using Julia's depth-first parallel task runtime and so Gaius's routines may be fearlessly nested inside multi-threaded Julia programs. Gaius is not stable or well-tested. Only use it if you're adventurous. -
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LostGrid
LostGrid is a powerful grid system built in PostCSS
Lost Grid is a powerful grid system built in PostCSS that works with any preprocessor and even vanilla CSS. LostGrid makes use of calc() to create stunning grids based on fractions you define without having to pass a lot of options. LostGrid relies on calc() to create the grid. Thus, LostGrid is limited to browsers that support calc(). The great thing is that calc() is widely supported in all current browsers and the LostGrid usage of calc() is supported as far back as IE9+. If using... -
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High Dynamic Range Visual Difference Predictor (HDR VDP) is a perceptual metric that can predict whether differences between two images are visible to the human observer or not.
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linSmith
Smith chart intended for educational use
A Smith charting program. You can enter either discrete components or transmission lines, see the results on screen and/or generate Postscript output. Component values can be changed numerically or using scrollbars. -
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A program by Frederik De Kegel, to control a model rail road with the Intellibox of Uhlenbrock and Modeltreno. Een programma van Frederik De Kegel, om een modeltrein te besturen met de Intellibox van Uhlenbrock en Modeltreno.
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Scaffold Hunter is a JAVA-based software tool for the analysis of structure-related biochemical data. It enables generation of and navigation in a scaffold tree hierarchy annotated with various data.
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InteractiveDynamics.jl
Fast, general-purpose interactive applications for complex systems
Fast, general-purpose interactive applications for dynamical systems of all kinds, including ODEs, maps, billiards, and agent-based-models. -
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missingno
Missing data visualization module for Python
Messy datasets? Missing values? missingno provides a small toolset of flexible and easy-to-use missing data visualizations and utilities that allows you to get a quick visual summary of the completeness (or lack thereof) of your dataset. Just pip install missingno to get started. This quickstart uses a sample of the NYPD Motor Vehicle Collisions Dataset dataset. The msno.matrix nullity matrix is a data-dense display which lets you quickly visually pick out patterns in data completion. At a... -
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ScikitLearn.jl
Julia implementation of the scikit-learn API
The scikit-learn Python library has proven very popular with machine learning researchers and data scientists in the last five years. It provides a uniform interface for training and using models, as well as a set of tools for chaining (pipelines), evaluating, and tuning model hyperparameters. ScikitLearn.jl brings these capabilities to Julia. Its primary goal is to integrate both Julia- and Python-defined models together into the scikit-learn framework. -
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DiffEqOperators.jl
Linear operators for discretizations of differential equations
DiffEqOperators.jl is a package for finite difference discretization of partial differential equations. It allows building lazy operators for high order non-uniform finite differences in an arbitrary number of dimensions, including vector calculus operators. For the operators, both centered and upwind operators are provided, for domains of any dimension, arbitrarily spaced grids, and for any order of accuracy. The cases of 1, 2, and 3 dimensions with an evenly spaced grid are optimized with... -
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Weave
Scientific reports/literate programming for Julia
Weave is a scientific report generator/literate programming tool for the Julia programming language. It resembles Pweave, knitr, R Markdown, and Sweave. You can write your documentation and code in an input document using Markdown, Noweb or ordinal Julia script syntax, and then use the weave function to execute code and generate an output document while capturing results and figures. Supports various output document formats: HTML, PDF, GitHub markdown, Jupyter Notebook, MultiMarkdown,...
