HPC University
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A comprehensive list of training resources from the HPC University. HPCU is a virtual organization whose primary goal is to provide a cohesive, persistent, and sustainable on-line environment to share educational and training materials for a continuum of high performance computing environments that span desktop computing capabilities to the highest-end of computing facilities offered by HPC centers.
Cornell Virtual Workshop
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Cornell Virtual Workshop is a comprehensive training resource for high performance computing topics. The Cornell University Center for Advanced Computing (CAC) is a leader in the development and deployment of Web-based training programs. Our Cornell Virtual Workshop learning platform is designed to enhance the computational science skills of researchers, accelerate the adoption of new and emerging technologies, and broaden the participation of underrepresented groups in science and engineering. Over 350,000 unique visitors have accessed Cornell Virtual Workshop training on programming languages, parallel computing, code improvement, and data analysis. The platform supports learning communities around the world, with code examples from national systems such as Frontera, Stampede2, and Jetstream2.
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.
ACCESS HPC Workshop Series
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Monthly workshops sponsored by ACCESS on a variety of HPC topics organized by Pittsburgh Supercomputing Center (PSC). Each workshop will be telecast to multiple satellite sites and workshop materials are archived.
Using Linux commands in a python script (and the difference between the subprocess and os python modules)
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Learn how to use Linux commands in a python script. Specifically, learn how to use the subprocess and os modules in python to run shell commands (which run Linux commands) in a python script that is run on a cluster.
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.
Enhanced Sampling for MD simulations
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Handwritten Digits Tutorial in PyTorch
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This tutorial is essentially the "hello world" of image recognition and feed-forward neural network (using PyTorch). Using the MNIST database (filled within images of handwritten digits), the tutorial will instruct how to build a feed-forward neural network that can recognize handwritten digits. A solid understanding of feed-forward and back-propagation is recommended.
Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools)
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A curated list of awesome Jupyter widget packages and projects for building interactive visualizations for Python code
NCSA HPC Training Moodle
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Self-paced tutorials on high-end computing topics such as parallel computing, multi-core performance, and performance tools. Other related topics include 'Cybersecurity for End Users' and 'Developing Webinar Training.' Some of the tutorials also offer digital badges. Many of these tutorials were previously offered on CI-Tutor. A list of open access training courses are provided below.
Parallel Computing on High-Performance Systems
Profiling Python Applications
Using an HPC Cluster for Scientific Applications
Debugging Serial and Parallel Codes
Introduction to MPI
Introduction to OpenMP
Introduction to Visualization
Introduction to Performance Tools
Multilevel Parallel Programming
Introduction to Multi-core Performance
Using the Lustre File System
Scipy Lecture Notes
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Comprehensive tutorials and lecture notes covering various aspects of scientific computing using Python and Scipy.
Introduction to MP
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Open Multi-Processing, is an API designed to simplify the integration of parallelism in software development, particularly for applications running on multi-core processors and shared-memory systems. It is an important resource as it goes over what openMP and ways to work with it. It is especially important because it provides a straightforward way to express parallelism in code through pragma directives, making it easier to create parallel regions, parallelize loops, and define critical sections. The key benefit of OpenMP lies in its ease of use, automatic thread management, and portability across various compilers and platforms. For app development, especially in the context of mobile or desktop applications, OpenMP can enhance performance by leveraging the capabilities of modern multi-core processors. By parallelizing computationally intensive tasks, such as image processing, data analysis, or simulations, apps can run faster and more efficiently, providing a smoother user experience and taking full advantage of the available hardware resources. OpenMP's scalability allows apps to adapt to different hardware configurations, making it a valuable tool for developers aiming to optimize their software for a range of devices and platforms.
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks
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This repository contains information about Jupyter Widgets and how they can be used to develop interactive workflows, data dashboards, and web applications that can be run on HPC systems and science gateways. Easy to build web applications are not only useful for scientists. They can also be used by software engineers and system admins who want to quickly create tools tools for file management and more!
PyTorch Introduction
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This is a very barebones introduction to the PyTorch framework used to implement machine learning. This tutorial implements a feed-forward neural network and is taught completely asynchronously through Stanford University. A good start after learning the theory behind feed-forward neural networks.
Research Software Development in JupyterLab: A Platform for Collaboration Between Scientists and RSEs
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Iterative Programming takes place when you can explore your code and play with your objects and functions without needing to save, recompile, or leave your development environment. This has traditionally been achieved with a REPL or an interactive shell. The magic of Jupyter Notebooks is that the interactive shell is saved as a persistant document, so you don't have to flip back and forth between your code files and the shell in order to program iteratively.
There are several editors and IDE's that are intended for notebook development, but JupyterLab is a natural choice because it is free and open source and most closely related to the Jupyter Notebooks/iPython projects. The chief motivation of this repository is to enable an IDE-like development environment through the use of extensions. There are also expositional notebooks to show off the usefulness of these features.
Applications of Machine Learning in Engineering and Parameter Tuning Tutorial
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Slides for a tutorial on Machine Learning applications in Engineering and parameter tuning given at the RMACC conference 2019.
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 for improved HPC research - Cursor and Termius - Powerpoint
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These slides provide an introduction on how Termius and Cursor, two new and freemium apps that use AI to perform more efficient work, can be used for faster HPC research.
AI/ML TechLab - Accelerating AI/ML Workflows on a Composable Cyberinfrastructure
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This technology lab contains a set of sessions to help a new user start an AI project on the ACES cluster, a composable accelerator testbed at Texas A&M University. You will learn how to create and activate a virtual environment, manipulate and visualize data with Pandas and Matplotlib, use Scikit-learn for linear regression and classification applications, and use Pytorch to create and train a simple image classification model with deep neural networks (DNN).
MATLAB with other Programming Languages
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MATLAB is a really useful tool for data analysis among other computational work. This tutorial takes you through using MATLAB with other programming languages including C, C++, Fortran, Java, and Python.
MDAnalysis - Python library for the analysis of molecular dynamics simulations
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MDAnalysis is a python based library of tools for the analysis of molecular dynamics simulations. It is able to read and write many popular simulation formats including CHARMM, LAMMPS, GROMACS, and AMBER and more. This link contains the documentation pages of all MDAnalysis functions and has links to tutorials using Jupyter Notebooks.
Intro to Statistical Computing with Stan
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The Stan language is used to specify a (Bayesian) statistical model with an imperative program calculating the log probability density function. Here are some useful links to start your exploration of this statistical programming language, and a Python interface to Stan.
Benchmarking with a cross-platform open-source flow solver, PyFR
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What is PyFR and how does it solve fluid flow problems?
PyFR is an open-source Computational Fluid Dynamics (CFD) solver that is based on Python and employs the high-order Flux Reconstruction technique. It effectively solves fluid flow problems by utilizing streaming architectures, making it suitable for complex fluid dynamics simulations.
How does PyFR achieve scalability on clusters with CPUs and GPUs?
PyFR achieves scalability by leveraging distributed memory parallelism through the Message Passing Interface (MPI). It implements persistent, non-blocking MPI requests using point-to-point (P2P) communication and organizes kernel calls to enable local computations while exchanging ghost states. This design approach allows PyFR to efficiently operate on clusters with heterogeneous architectures, combining CPUs and GPUs.
Why is PyFR valuable for benchmarking clusters?
PyFR's exceptional performance has been recognized by its selection as a finalist in the ACM Gordon Bell Prize for High-Performance Computing. It demonstrates strong-scaling capabilities by effectively utilizing low-latency inter-GPU communication and achieving strong-scaling on unstructured grids. PyFR has been successfully benchmarked with up to 18,000 NVIDIA K20X GPUs on Titan, showcasing its efficiency in handling large-scale simulations.
Automated Machine Learning Book
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The authoritative book on automated machine learning, which allows practitioners without ML expertise to develop and deploy state-of-the-art machine learning approaches. Describes the background of techniques used in detail, along with tools that are available for free.
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev
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A tutorial entitled "How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev" presented at SciPy 2023 in Austin, TX. This tutorial is hosted in a series of Jupyter Notebooks which can be accessed in the click of a button using Binder. See the README for more information.