Enhanced Sampling for MD simulations
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Data Visualization tools for Python
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Matplotlib is a comprehensive library for creating static, animated, and interactive visualizations in Python. It makes analyzing and presenting your data extremely easy and works with Python which many people already know.
Useful R Packages for Data Science and Statistics
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This Udacity article listed the most frequently used R packages for data science and statistics. For each package, the article provided the link to its official documentation. It will be a great start point if you want to start your data science journey in R.
DARWIN Documentation Pages
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DARWIN (Delaware Advanced Research Workforce and Innovation Network) is a big data and high performance computing system designed to catalyze Delaware research and education
ACCESS Pegasus Documentation
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The documentation provides an overview of using Pegasus, a workflow management system, on ACCESS resources for high throughput computing (HTC) workloads, covering logging in, workflow creation, resource configuration, and monitoring options.
Managing Python Packages on an HPC Cluster
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This workshop will go into the different ways python packages can be managed in a cluster environment using conda and python virtual environments both in batch mode from the command line and with Jupyter Notebooks and Jupyter Lab on the cluster. The examples will be run on the GMU HOPPER Cluster.
GIS: Geocoding Services
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Geocoding is the process of taking a street address and converting it into coordinates that can be plotted on a map. This conversion typically requires an API call to a remote server hosted by an organization/institution. The remote server will take the address attributes provided by you and the remote server will compare it to the data it contains and return a best estimate on the coordinates for that location.
There are many geocoding services available with different world coverages, quality of result, and set different rate limits for access. For R, a package called "tidygeocoder" provides an easy way to connect to these different services. As an additional benefit, their documentation provides a good summary of geocoding services available and links to their documentation. The link to the documentation for gecoding services accessible by "tidygeocoder" is provided below.
For Python, geopy package is a library that provides connection to various geocoding services. The link to the documentation for this package is also included below.
Pandas - Python
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pandas is a fast, powerful, flexible and easy to use open source data analysis and manipulation tool, built on top of the Python programming language. It lets you store data in easy to manage and display data frames, with column names and datatypes.
Building Anaconda Navigator applications
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This tutorial explains how to create an Anaconda Navigator Application (app) for JupyterLab. It is intended for users of Windows, macOS, and Linux who want to generate an Anaconda Navigator app conda package from a given recipe. Prior knowledge of conda-build or conda recipes is recommended.
ACCESS KB Guide - DELTA
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NCSA is the home of Delta, a computing and data resource that balances cutting-edge graphics processor and CPU architectures with a non-POSIX file system with a POSIX-like interface. Delta allows applications to reap the benefits of modern file systems without rewriting code.
QGIS Processing Executor
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Running QGIS tools from the command line
Factor Graphs and the Sum-Product Algorithm
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A tutorial paper that presents a generic message-passing algorithm, the sum-product algorithm, that operates in a factor graph. Following a single, simple computational rule, the sum-product algorithm computes either exactly or approximately various marginal functions derived from the global function. A wide variety of algorithms developed in artificial intelligence, signal processing, and digital communications can be derived as specific instances of the sum-product algorithm, including the forward/backward algorithm, the Viterbi algorithm, the iterative "turbo" decoding algorithm, Pearl's (1988) belief propagation algorithm for Bayesian networks, the Kalman filter, and certain fast Fourier transform (FFT) algorithms
DeepChem
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DeepChem is an open-source library built on TensorFlow and PyTorch. It is helpful in applying machine learning algorithms to molecular data.
Machine Learning in Astrophysics
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Machine learning is becoming increasingly important in field with large data such as astrophysics. AstroML is a Python module for machine learning and data mining built on numpy, scipy, scikit-learn, matplotlib, and astropy allowing for a range of statistical and machine learning routines to analyze astronomical data in Python. In particular, it has loaders for many open astronomical datasets with examples on how to visualize such complicated and large datasets.
ACCESS Guide (originally given at Duke OIT)
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A guide for Duke OIT on how to advise users on using ACCESS and allocation credits to jetstream 2 for Duke University members. This can be used for non Duke members. Assumes the reader has basic knowledge of ACCESS.
Vulkan Support Survey across Systems
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It's not uncommon to see beautiful visualizations in HPC center galleries, but the majority of these are either rendered off the HPC or created using programs that run on OpenGL or custom rasterization techniques. To put it simply the next generation of graphics provided by OpenGL's successor Vulkan is strangely absent in the super computing world. The aim of this survey of available resources is to determine the systems that can support Vulkan workflows and programs. This will assist users in getting past some of the first hurdles in using Vulkan in HPC contexts.
OpenMP and Multithreaded Jobs in GRASS
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Techniques and support for multithreaded geospatial data processing in GRASS.
Fairness and Machine Learning
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The "Fairness and Machine Learning" book offers a rigorous exploration of fairness in ML and is suitable for researchers, practitioners, and anyone interested in understanding the complexities and implications of fairness in machine learning.
Docker - Containerized, reproducible workflows
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Docker allows for containerization of any task - basically a smaller, scalable version of a virtual machine. This is very useful when transferring work across computing environments, as it ensures reproducibility.
Optimizing Research Workflows - A Documentation of Snakemake
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Snakemake is a powerful and versatile workflow management system that simplifies the creation, execution, and management of data analysis pipelines. It uses a user-friendly, Python-based language to define workflows, making it particularly valuable for automating and reproducibly managing complex computational tasks in research and data analysis.
AI powered VsCode Editor
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**Cursor: The AI-Powered Code Editor**
Cursor is a cutting-edge, AI-first code editor designed to revolutionize the way developers write, debug, and understand code. Built upon the premise of pair-programming with artificial intelligence, Cursor harnesses the capabilities of advanced AI models to offer real-time coding assistance, bug detection, and code generation.
**How Cursor Benefits High-Performance Computing (HPC) Work:**
1. **Efficient Code Development:** With AI-assisted code generation, researchers and developers in the HPC realm can quickly write optimized code for simulations, data processing, or modeling tasks, reducing the time to deployment.
2. **Debugging Assistance:** Handling complex datasets and simulations often lead to intricate bugs. Cursor's capability to automatically investigate errors and determine root causes can save crucial time in the HPC workflow.
3. **Tailored Code Suggestions:** Cursor's AI provides context-specific code suggestions by understanding the entire codebase. For HPC applications where performance is paramount, this means receiving recommendations that align with optimization goals.
4. **Improved Code Quality:** With AI-driven bug scanning and linter checks, Cursor ensures that HPC codes are not only fast but also robust and free of common errors.
5. **Easy Integration:** Being a fork of VSCode, Cursor allows seamless migration, ensuring that developers working in HPC can swiftly integrate their existing VSCode setups and extensions.
In essence, for HPC tasks that demand speed, precision, and robustness, Cursor acts as an invaluable co-pilot, guiding developers towards efficient and optimized coding solutions.
It is free if you provide your own OPEN AI API KEY.
ACCESS KB Guide - Expanse
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Expanse at SDSC is a cluster designed by Dell and SDSC delivering 5.16 peak petaflops, and offers Composable Systems and Cloud Bursting.
Guide to building AirSim on Linux machines
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This article provides step-by-step instructions on how to build AirSim, a simulator for autonomous vehicles, on Linux. It includes both Docker and host machine setup options, along with details on building Unreal Engine, AirSim, and the Unreal environment. It also provides guidance on how to use AirSim once it is set up.
Raftlib: Open Source library for concurrent data processing pipelines
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Raftlib is an open-source C++ Library that provides a framework for implementing parallel and concurrent data processing pipelines. It is designed to simplify the development of high-performance data processing applications by abstracting away the complexities of parallelism, concurrency, and data flow management.
It enables stream/data-flow parallel computation by linking parallel compute kernels together using simple right shift operators, similar to C++ streams for string manipulation. RaftLib eliminates the need for explicit usage of traditional threading libraries such as pthreads, std::thread, or OpenMP, which can lead to non-deterministic behavior when misused.
Globus Documentation
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Globus is a data transfer, sharing, automation, and discovery service used by hundreds of thousands of researchers to manage "big data" at universities, research labs, and national systems such as ACCESS. The Globus documentation website provides how-to guides, reference documentation, and examples for Globus's web application, command-line interface, Python software development kit (SDK), and APIs.