Search Results for "open-shell" - Page 25
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Showing 1903 open source projects for "open-shell"
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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stats Koa
Request statistics middleware that stores response times, status code
Request statistics middleware. Request statistics middleware that stores response times, status code counts, etc. -
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Kale
Kubeflow’s superfood for Data Scientists
KALE (Kubeflow Automated pipeLines Engine) is a project that aims at simplifying the Data Science experience of deploying Kubeflow Pipelines workflows. Kubeflow is a great platform for orchestrating complex workflows on top Kubernetes and Kubeflow Pipeline provides the mean to create reusable components that can be executed as part of workflows. The self-service nature of Kubeflow make it extremely appealing for Data Science use, at it provides an easy access to advanced distributed jobs... -
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Queryverse.jl
A meta package for data science in Julia
Queryverse.jl is a meta package that pulls together a number of packages for handling data in Julia. -
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DynaQ
Innovative text document search. http://dynaq.opendfki.de for details.
The goal of DynaQ is to develop an inquiry system to explore the personal information space, supporting you with the searching paradigm 'orienteering'. DynaQ is a (desktop)search engine with enhanced functionality for file, email and blog search. Look at our GitLab homepage for sourcecode and documentation: http://dynaq.opendfki.de -
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RigidBodyDynamics.jl
Julia implementation of various rigid body dynamics
RigidBodyDynamics.jl is a rigid body dynamics library in pure Julia. It aims to be user friendly and performant, but also generic in the sense that the algorithms can be called with inputs of any (suitable) scalar types. This means that if fast numeric dynamics evaluations are required, a user can supply Float64 or Float32 inputs. However, if symbolic quantities are desired for analysis purposes, they can be obtained by calling the algorithms with e.g. SymPy.Sym inputs. If gradients are... -
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MLDataUtils.jl
Utility package for generating, loading, and processing ML datasets
This package is designed to be the end-user facing front-end to all the data related functionality that is spread out across the JuliaML ecosystem. Most of the following sub-categories are covered by a single back-end package that is specialized on that specific problem. Consequently, if one of the following topics is of special interest to you, make sure to check out the corresponding documentation of that package. -
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TransPose
PyTorch Implementation for "TransPose, Keypoint localization
TransPose is a human pose estimation model based on a CNN feature extractor, a Transformer Encoder, and a prediction head. Given an image, the attention layers built in Transformer can efficiently capture long-range spatial relationships between keypoints and explain what dependencies the predicted keypoints locations highly rely on. -
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Chess.jl
Julia chess programming library
A Julia chess programming library. This package contains various utilities for computer chess programming. There are functions for creating and manipulating chess games, chess positions and sets of squares on the board, for reading and writing chess games in the popular PGN format (including support for comments and variations), for creating opening trees, and for interacting with UCI chess engines. The library was designed for the purpose of doing machine learning experiments in computer... -
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StatsKit.jl
Convenience meta-package to load essential packages for statistics
This is a convenience meta-package that allows loading essential packages for statistics in one command. -
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Bridge.jl
A statistical toolbox for diffusion processes
Statistics and stochastic calculus for Markov processes in continuous time, include univariate and multivariate stochastic processes such as stochastic differential equations or diffusions (SDE's) or Levy processes. -
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textures.js
SVG patterns for data visualization
Textures.js is a JavaScript library for creating SVG patterns. Made on top of d3.js, it is designed for data visualization. Import textures.js from NPM. You can also use textures.js in your HTML page with a <script> tag by downloading textures.js to a local folder or by using the Unpkg CDN network. Textures.js can be used alongside d3. -
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ReplMaker.jl
Simple API for building repl modes in Julia
The idea behind ReplMaker.jl is to make a tool for building (domain-specific) languages in Julia. Suppose you've invented some language called MyLang and you've implemented a parser that turns MyLang code into Julia code which is then supposed to be executed by the Julia runtime. With ReplMaker.jl, you can simply hook your parser into the package and ReplMaker will then create a REPL mode where end users just type MyLang code and have it executed automatically. My hope is for this to be... -
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GtkDatabox
A GTK+-3 widget to display data
GtkDatabox is a widget for live display of large amounts of fluctuating numerical data. Data presentation (e.g. on linear or logarithmic scales, as dots or lines, with markers/labels) as well as user interaction (e.g. measuring distances) is easy. -
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jnotebook_reader
An awesome viewer to browse and render Jupyter Notebooks
An awesome viewer to browse and render Jupyter Notebooks from local, Amazon S3, Google Cloud Storage, or MinIO. Browse and render Jupyter Notebooks from local, Amazon S3, Google Cloud Storage, or MinIO. Register and access multiple directories(or buckets) at the same time. Show and allow to config ToC(Table of Contents) included in your Jupyter Notebook. Hide/show all codes in your Jupyter Notebook interactively. Generate a permanent link about your Jupyter Notebook. Download your Jupyter... -
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GtkDatabox3
A GTK-3 widget to display data
This project intended to be a backup replacement for GtkDatabox, but now we are contributing directly there. -
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RayTracer.jl
Differentiable RayTracing in Julia
This package was written in the early days of Flux / Zygote. Both these packages have significantly improved over time. Unfortunately, the current state of this package of has not been updated to reflect those improvements. It also seems that it might be better to gradually transition to defining the adjoints directly using ChainRules. A Ray Tracer written completely in Julia. This allows us to leverage the AD capabilities provided by Zygote to differentiate through the Ray Tracer. -
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LightGraphs
An optimized graphs package for the Julia programming language
LightGraphs offers both (a) a set of simple, concrete graph implementations -- Graph (for undirected graphs) and DiGraph (for directed graphs), and (b) an API for the development of more sophisticated graph implementations under the AbstractGraph type. The project goal is to mirror the functionality of robust network and graph analysis libraries such as NetworkX while being simpler to use and more efficient than existing Julian graph libraries such as Graphs.jl. It is an explicit design... -
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ApplicationBuilder.jl
Compile, bundle, and release julia software
Turn your Julia program into a standalone, distributable, statically-compiled "App". ApplicationBuilder compiles a Julia program and bundles it up into a distributable application, on macOS, Windows and Linux! After building, your users can download your application and run it without having Julia installed. -
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EncCon Tree Visualization
A Enclosure+Connection technique
An Enclosure+Connection technique for layout and navigation of Hierarchical Information. The layout uses rectangular enclosure partitioning to ensure the space efficiency, and the navigation is a focus+context navigation technique using semi-transparency approach. Related Publications: https://opus.lib.uts.edu.au/bitstream/10453/4003/3/2005003228.pdf -
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Space-Otimized Tree
An Enclosure+Connection Visualization Technique for Hierarchical Data
A Enclosure+Connection technique for layout and navigation of Hierarchical Information. The layout uses "angular" enclosure partitioning approach where the child nodes are located around their parent. The program was written in Java Applet. Related Publications: https://ieeexplore.ieee.org/abstract/document/1173152 https://journals.sagepub.com/doi/abs/10.1057/palgrave.ivs.9500031 -
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ccplot
CloudSat and CALIPSO plotting tool
ccplot is an open source command-line program for plotting profile, layer and earth view data sets from CloudSat, CALIPSO and Aqua MODIS products. -
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pycoQC
pycoQC computes metrics and generates Interactive QC plots
PycoQC computes metrics and generates interactive QC plots for Oxford Nanopore technologies sequencing data. PycoQC relies on the sequencing_summary.txt file generated by Albacore and Guppy, but if needed it can also generate a summary file from basecalled fast5 files. The package supports 1D and 1D2 runs generated with Minion, Gridion and Promethion devices and basecalled with Albacore 1.2.1+ or Guppy 2.1.3+. PycoQC is written in pure Python3. Python 2 is not supported. -
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VIKAMINE is a flexible environment for visual analytics, data mining and business intelligence - implemented in pure Java. It features several powerful visualization and mining methods, and can utilize background knowledge.
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libPGF
libPGF is an implementation of the Progressive Graphics File (PGF)
The Progressive Graphics File (PGF) is an efficient image file format, that is based on a fast, discrete wavelet transform with progressive coding features. PGF can be used for lossless and lossy compression. It's most suitable for natural images. PGF can be used as a very efficient and fast replacement of JPEG 2000.
