Search Results for "open-shell" - Page 3
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Showing 373 open source projects for "open-shell"
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SciML Style Guide for Julia
A style guide for stylish Julia developers
The SciML Style Guide is a style guide for the Julia programming language. It is used by the SciML Open Source Scientific Machine Learning Organization. As such, it is open to discussion with the community. If the standard for code contributions is that every PR needs to support every possible input type that anyone can think of, the barrier would be too high for newcomers. Instead, the principle is to be as correct as possible to begin with, and grow the generic support over time. ... -
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Catalyst.jl
Chemical reaction network and systems biology interface
Catalyst.jl is a symbolic modeling package for analysis and high-performance simulation of chemical reaction networks. Catalyst defines symbolic ReactionSystems, which can be created programmatically or easily specified using Catalyst's domain-specific language (DSL). Leveraging ModelingToolkit and Symbolics.jl, Catalyst enables large-scale simulations through auto-vectorization and parallelism. Symbolic ReactionSystems can be used to generate ModelingToolkit-based models, allowing the easy... -
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VimBindings.jl
Vim bindings for the Julia REPL
Vim bindings for the Julia REPL. VimBindings.jl is a Julia package which brings vim emulation directly to the Julia REPL. -
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TableView.jl
A Tables.jl compatible table viewer based on ag-grid
TableView.jl is an ag-grid-based table viewer built on WebIO.jl. It can display arbitrarily large tables by lazy-loading additional data when scrolling (this is the default for datasets with more than 10k rows). -
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PETSc.jl
Julia wrappers for the PETSc library
This package provides a low level interface for PETSc and allows combining julia features (such as automatic differentiation) with the PETSc infrastructure and nonlinear solvers. -
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EzXML.jl
XML/HTML handling tools for primates
EzXML.jl is a package to handle XML/HTML documents for primates. This package depends on libxml2, which will be automatically installed as an artifact via XML2_jll.jl if you use Julia 1.3 or later. Currently, Windows, Linux, macOS, and FreeBSD are now supported. -
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Lasso.jl
Lasso/Elastic Net linear and generalized linear models
Lasso.jl is a pure Julia implementation of the glmnet coordinate descent algorithm for fitting linear and generalized linear Lasso and Elastic Net models. -
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KernelAbstractions.jl
Heterogeneous programming in Julia
KernelAbstractions (KA) is a package that enables you to write GPU-like kernels targetting different execution backends. KA is intended to be a minimal and performant library that explores ways to write heterogeneous code. -
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ImplicitDifferentiation.jl
Automatic differentiation of implicit functions
ImplicitDifferentiation.jl is a package for automatic differentiation of functions defined implicitly, i.e., forward mappings. Those for which automatic differentiation fails. Reasons can vary depending on your backend, but the most common include calls to external solvers, mutating operations or type restrictions. Those for which automatic differentiation is very slow. A common example is iterative procedures like fixed point equations or optimization algorithms. -
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Gnuplot.jl
Julia interface to gnuplot
Gnuplot.jl is a simple package able to send both data and commands from Julia to an underlying gnuplot process. Its main purpose it to provide a fast and powerful data visualization framework, using an extremely concise Julia syntax. It also has automatic display of plots in Jupyter, Juno and VS Code. -
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CompatHelper.jl
Automatically update the [compat] entries for your Julia dependencies
CompatHelper.jl is a Julia package which keeps your Project.toml [compat] entries up to date. -
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VoronoiFVM.jl
Solution of nonlinear multiphysics partial differential equations
Solver for coupled nonlinear partial differential equations (elliptic-parabolic conservation laws) based on the Voronoi finite volume method. It uses automatic differentiation via ForwardDiff.jl and DiffResults.jl to evaluate user functions along with their jacobians and calculate derivatives of solutions with respect to their parameters. -
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MultilayerGraphs.jl
Julia package for the creation and analysis of multilayer graphs
MultilayerGraphs.jl is a Julia package for the creation, manipulation and analysis of the structure, dynamics and functions of multilayer graphs. A multilayer graph is a graph consisting of multiple standard subgraphs called layers which can be interconnected through bipartite graphs called interlayers composed of the vertex sets of two different layers and the edges between them. The vertices in each layer represent a single set of nodes, although not all nodes have to be represented in... -
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Clapeyron
Framework for the development and use of fluid-thermodynamic models
Welcome to Clapeyron! This module provides both a large library of thermodynamic models and a framework for one to easily implement their own models. Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC. -
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Polyhedra
Polyhedral Computation Interface
Polyhedra provides an unified interface for Polyhedral Computation Libraries such as CDDLib.jl. This manipulation notably includes the transformation from (resp. to) an inequality representation of a polyhedron to (resp. from) its generator representation (convex hull of points + conic hull of rays) and projection/elimination of a variable with e.g. Fourier-Motzkin. -
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EvoTrees.jl
Boosted trees in Julia
A Julia implementation of boosted trees with CPU and GPU support. Efficient histogram-based algorithms with support for multiple loss functions, including various regressions, multi-classification and Gaussian max likelihood. -
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BAT.jl
A Bayesian Analysis Toolkit in Julia
Welcome to BAT, a Bayesian analysis toolkit in Julia. BAT.jl offers a variety of posterior sampling, mode estimation and integration algorithms, supplemented by plotting recipes and I/O functionality. BAT.jl originated as a rewrite/redesign of BAT, the Bayesian Analysis Toolkit in C++. BAT.jl now offer a different set of functionality and a wider variety of algorithms than its C++ predecessor. -
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Sundials.jl
Julia interface to Sundials, including a nonlinear solver
This is a suite for numerically solving differential equations written in Julia and available for use in Julia, Python, and R. The purpose of this package is to supply efficient Julia implementations of solvers for various differential equations. -
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PowerSystems.jl
Data structures in Julia to enable power systems analysis
The PowerSystems.jl package provides a rigorous data model using Julia structures to enable power systems analysis and modeling. In addition to stand-alone system analysis tools and data model building, the PowerSystems.jl package is used as the foundational data container for the PowerSimulations.jl and PowerSimulationsDynamics.jl packages. PowerSystems.jl supports a limited number of data file formats for parsing. -
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BetaML.jl
Beta Machine Learning Toolkit
...All models are implemented entirely in Julia and are hosted in the repository itself (i.e. they are not wrapper to third-party models). If your favorite option or model is missing, you can try to implement it yourself and open a pull request to share it (see the section Contribute below) or request its implementation. Thanks to its JIT compiler, Julia is indeed in the sweet spot where we can easily write models in a high-level language and still have them running efficiently. -
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QuantumClifford.jl
Clifford circuits, graph states, and other quantum Stabilizer tools
A Julia package for working with quantum stabilizer states and Clifford circuits that act on them. Graphs states are also supported. The package is already very fast for the majority of common operations, but there are still many low-hanging fruits performance-wise. See the detailed suggested readings & references page for background on the various algorithms. -
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MethodOfLines.jl
Automatic Finite Difference PDE solving with Julia SciML
MethodOfLines.jl is a Julia package for automated finite difference discretization of symbolically defined PDEs in N dimensions. It uses symbolic expressions for systems of partial differential equations as defined with ModelingToolkit.jl, and Interval from DomainSets.jl to define the space(time) over which the simulation runs. This project is under active development, therefore the interface is subject to change. The docs will be updated to reflect any changes, please check back for current... -
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Metalhead.jl
Computer vision models for Flux
Metalhead.jl provides standard machine learning vision models for use with Flux.jl. The architectures in this package make use of pure Flux layers, and they represent the best practices for creating modules like residual blocks, inception blocks, etc. in Flux. Metalhead also provides some building blocks for more complex models in the Layers module. -
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Convex.jl
A Julia package for disciplined convex programming
...Convex.jl makes it easy to describe optimization problems in a natural, mathematical syntax, and to solve those problems using a variety of different (commercial and open-source) solvers. Convex.jl works by transforming the problem—which possibly has nonsmooth, nonlinear constructions like the nuclear norm, the log determinant, and so forth—into a linear optimization problem subject to conic constraints. This reformulation often involves adding auxiliary variables and is called an "extended formulation", since the original problem has been extended with additional variables. ... -
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Oceananigans.jl
Julia software for fast, friendly, flexible fluid dynamics on CPUs
Oceananigans is a fast, friendly, flexible software package for finite volume simulations of the nonhydrostatic and hydrostatic Boussinesq equations on CPUs and GPUs. It runs on GPUs (wow, fast!), though we believe Oceananigans makes the biggest waves with its ultra-flexible user interface that makes simple simulations easy, and complex, creative simulations possible.
