Search Results for "open-shell" - Page 7
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Showing 1903 open source projects for "open-shell"
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MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia. -
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FFTW.jl
Julia bindings to the FFTW library for fast Fourier transforms
This package provides Julia bindings to the FFTW library for fast Fourier transforms (FFTs), as well as functionality useful for signal processing. These functions were formerly a part of Base Julia. Users with a build of Julia based on Intel's Math Kernel Library (MKL) can use MKL for FFTs by setting a preference in their top-level project by either using the FFTW.set_provider!() method, or by directly setting the preference using Preferences.jl. Note that this choice will be recorded for... -
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DataFramesMeta.jl
Metaprogramming tools for DataFrames
Metaprogramming tools for DataFrames.jl objects to provide more convenient syntax. DataFrames.jl has the functions select, transform, and combine, as well as the in-place select! and transform! for manipulating data frames. DataFramesMeta.jl provides the macros @select, @transform, @combine, @select!, and @transform! to mirror these functions with more convenient syntax. Inspired by dplyr in R and LINQ in C#. -
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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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prettymaps
A small set of Python functions to draw pretty maps from OpenStreetMap
A Python package to draw maps with customizable styles from OpenStreetMap data. Created using the osmnx, matplotlib, shapely and vsketch packages. -
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Circuitscape.jl
Algorithms from circuit theory to predict connectivity
Circuitscape is an open-source program that uses circuit theory to model connectivity in heterogeneous landscapes. Its most common applications include modeling the movement and gene flow of plants and animals, as well as identifying areas important for connectivity conservation. The new Circuitscape is built entirely in the Julia language, a new programming language for technical computing. -
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InvertibleNetworks.jl
A Julia framework for invertible neural networks
Building blocks for invertible neural networks in the Julia programming language. -
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NLPModels.jl
Data Structures for Optimization Models
This package provides general guidelines to represent non-linear programming (NLP) problems in Julia and a standardized API to evaluate the functions and their derivatives. The main objective is to be able to rely on that API when designing optimization solvers in Julia. -
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ProtoBuf.jl
Julia protobuf implementation
This is a Julia package that provides a compiler and a codec for Protocol Buffers. Protocol Buffers are a language-neutral, platform-neutral extensible mechanism for serializing structured data. -
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Chain.jl
A Julia package for piping a value through transformation expressions
A Julia package for piping a value through a series of transformation expressions using a more convenient syntax than Julia's native piping functionality. -
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Primes.jl
Prime numbers in Julia
Julia functions for computing prime numbers. -
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RuntimeGeneratedFunctions.jl
Functions generated at runtime without world-age issues or overhead
RuntimeGeneratedFunctions are functions generated at runtime without world-age issues and with the full performance of a standard Julia anonymous function. This builds functions in a way that avoids eval. For technical reasons, RuntimeGeneratedFunctions needs to cache the function expression in a global variable within some module. This is normally transparent to the user, but if the RuntimeGeneratedFunction is evaluated during module precompilation, the cache module must be explicitly set... -
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PhysicalConstants.jl
Collection of fundamental physical constants with uncertainties
PhysicalConstants.jl provides common physical constants. They are defined as instances of the new Constant type, which is a subtype of AbstractQuantity (from Unitful.jl package) and can also be turned into Measurement objects (from Measurements.jl package) at request. Constants are grouped into different submodules so that the user can choose different datasets as needed. Currently, 2014 and 2018 editions of CODATA recommended values of the fundamental physical constants are provided. -
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DynamicalBilliards.jl
An easy-to-use, modular, extendable and absurdly fast Julia package
A Julia package for dynamical billiard systems in two dimensions. The goals of the package is to provide a flexible and intuitive framework for fast implementation of billiard systems of arbitrary construction. -
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Gaston.jl
A julia front-end for gnuplot
Gaston is a Julia package for plotting. It provides an interface to gnuplot, a powerful plotting package available on all major platforms. The current stable release is v1.1.0, and it has been tested with Julia LTS (1.6) and stable (1.8), on Linux. Gaston should work on any platform that runs gnuplot. -
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PGFPlotsX.jl
Plots in Julia using the PGFPlots LaTeX package
PGFPlotsX is a Julia package to generate publication quality figures using the LaTeX library PGFPlots. It is similar in spirit to the package PGFPlots.jl but it tries to have a very close mapping to the PGFPlots API as well as minimize the number of dependencies. The fact that the syntax is similar to the TeX version means that examples from Stack Overflow and the PGFPlots manual can easily be incorporated in the Julia code. -
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ResultTypes.jl
A Result type for Julia—it's like Nullables for Exceptions
ResultTypes provides a Result type that can hold either a value or an error. This allows us to return a value or an error in a type-stable manner without throwing an exception. -
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InteractiveViz.jl
Interactive visualization tools for Julia
Julia already has a rich set of plotting tools in the form of the Plots and Makie ecosystems, and various backends for these. So why another plotting package? InteractiveViz is not a replacement for Plots or Makie, but rather a graphics pipeline system developed on top of Makie. It has a few objectives. To provide a simple API to visualize large or possibly infinite datasets (tens of millions of data points) easily. To enable interactivity, and be responsive even with large amounts of data.... -
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PolyChaos.jl
Julia package to construct orthogonal polynomials
PolyChaos is a collection of numerical routines for orthogonal polynomials written in the Julia programming language. Starting from some non-negative weight (aka an absolutely continuous nonnegative measure). -
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LoggingExtras.jl
Composable Loggers for the Julia Logging StdLib
LoggingExtras allows routing logged information to different places when constructing complicated "log plumbing" systems. Built upon the concept of simple parts composed together, subtyping AbstractLogger provides a powerful and flexible definition for your logging system without a need to define any custom loggers. When we talk about composability, the composition of any set of Loggers is itself a Logger, and LoggingExtras is a composable logging system. -
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MacroTools.jl
MacroTools provides a library of tools for working with Julia code
MacroTools provides a library of tools for working with Julia code and expressions. This includes a powerful template-matching system and code-walking tools that let you do deep transformations of code in a few lines. See the docs for more info. -
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Latexify.jl
Convert julia objects to LaTeX equations, arrays or other environments
This is a package for generating LaTeX maths from Julia objects. This package utilizes Julia's homoiconicity to convert expressions to LaTeX-formatted strings. Latexify.jl supplies functionalities for converting a range of different Julia objects. -
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StatsBase.jl
Basic statistics for Julia
StatsBase.jl is a Julia package that provides basic support for statistics. Particularly, it implements a variety of statistics-related functions, such as scalar statistics, high-order moment computation, counting, ranking, covariances, sampling, and empirical density estimation. -
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ForwardDiff.jl
Forward Mode Automatic Differentiation for Julia
ForwardDiff implements methods to take derivatives, gradients, Jacobians, Hessians, and higher-order derivatives of native Julia functions (or any callable object, really) using forward mode automatic differentiation (AD). While performance can vary depending on the functions you evaluate, the algorithms implemented by ForwardDiff generally outperform non-AD algorithms (such as finite-differencing) in both speed and accuracy. Functions like f which map a vector to a scalar are the best case... -
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ExponentialUtilities.jl
Fast and differentiable implementations of matrix exponentials
ExponentialUtilities is a package of utility functions for matrix functions of exponential type, including functionality for the matrix exponential and phi-functions. These methods are more numerically stable, generic (thus support a wider range of number types), and faster than the matrix exponentiation tools in Julia's Base. The tools are used by the exponential integrators in OrdinaryDiffEq. The package has no external dependencies, so it can also be used independently.
