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.
Enhanced Sampling for MD simulations
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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.
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.
Gentle Introduction to Programming With Python
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This course from MIT OpenCourseWare (OCW) covers very basic information on how to get started with programming using Python. Lectures are available, along with practice assignments, to users at no cost. Python has many applications in tech today, from web frameworks to machine learning. This course will also instruct users on how to get set up with an IDE, which will allow for way more efficient debugging.
Introduction to Python for Digital Humanities and Computational Research
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This documentation contains introductory material on Python Programming for Digital Humanities and Computational Research. This can be a go-to material for a beginner trying to learn Python programming and for anyone wanting a Python refresher.
DeapSECURE – Data-Enabled Advanced Computational Training Platform for Cybersecurity Research and Education
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DeapSECURE is a training program to infuse high-performance computational techniques into cybersecurity research and education. It is an NSF-funded project of the ODU School of Cybersecurity along with the Department of Electrical and Computer Engineering and the Information Technology Services at ODU. The DeapSECURE team has developed six non-degree training modules to expose cybersecurity students to advanced CI platforms and techniques rooted in big data, machine learning, neural networks, and high-performance programming. Techniques taught in DeapSECURE workshops are rather general and transferable to other areas including science, engineering, finance, linguistics, etc. All lesson materials are made available as open-source educational resources.
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.
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.
Regular Expressions
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Regular expressions (sometimes referred to as RegEx) is an incredibly powerful tool that is used to define string patterns for "find" or "find and replace" operations on strings, or for input validation. Regular Expressions are used in search engines, in search and replace dialogs of word processors and text editors, and text-processing Linux utilities such as sed and awk. They are supported in many programming languages, including Python, R, Perl, Java, and others.
Science Gateway Tool/Web App Template (Jupyter Notebook + ipywidgets)
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Use this template to turn any science gateway workflow into a web application!
GPU Computing Workshop Series for the Earth Science Community
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GPU training series for scientists, software engineers, and students, with emphasis on Earth science applications.
The content of this course is coordinated with the 6 month series of GPU Training sessions starting in Februrary 2022. The NVIDIA High Performance Computing Software Development Kit (NVHPC SDK) and CUDA Toolkit will be the primary software requirements for this training which will be already available on NCAR's HPC clusters as modules you may load. This software is free to download from NVIDIA by navigating to the NVHPC SDK Current Release Downloads page and the CUDA Toolkit downloads page. Any provided code is written specifically to build and run on NCAR's Casper HPC system but may be adapted to other systems or personal machines. Material will be updated as appropriate for the future deployment of NCAR's Derecho cluster and as technology progresses.
Official Python Documentation
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The official documentation for Python 3.11.5. Python comes with a lot of features built into the language, so it is worth taking a look as you code.
OpenMP Tutorial
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OpenMP (Open Multi-Processing) is an API that supports multi-platform shared-memory multiprocessing programming in C, C++, and Fortran on many platforms, instruction-set architectures and operating systems, including Solaris, AIX, FreeBSD, HP-UX, Linux, macOS, and Windows. It consists of a set of compiler directives, library routines, and environment variables that influence run-time behavior.
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.
ACES: Charliecloud Containers for Scientific Workflows (Tutorial)
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This tutorial introduces the use of Containers using the Charliecloud software suite. This tutorial will provide participants with background and hands-on experience to use basic Charliecloud containers for HPC applications. We discuss what containers are, why they matter for HPC, and how they work. We'll give an overview of Charliecloud, the unprivileged container solution from Los Alamos National Laboratory's HPC Division. Students will learn how to build toy containers and containerize real HPC applications, and then run them on a cluster. Exercises are demonstrated using the ACES cluster, a composable accelerator testbed at Texas A&M University. Students with an allocation on the ACES cluster can follow along with the ACES-specific exercises.
HPCwire
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HPCwire is a prominent news and information source for the HPC community. Their website offers articles, analysis, and reports on HPC technologies, applications, and industry trends.
Biopython Tutorial
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The Biopython Tutorial and Cookbook website is a dedicated online resource for users in the field of computational biology and bioinformatics. It provides a collection of tutorials and practical examples focused on using the Biopython library.
The website offers a series of tutorials that cover various aspects of Biopython, catering to users with different levels of expertise. It also includes code snippets and examples, and common solutions to common challenges in computational biology.
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.
C Programming
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"These notes are part of the UW Experimental College course on Introductory C Programming. They are based on notes prepared (beginning in Spring, 1995) to supplement the book The C Programming Language, by Brian Kernighan and Dennis Ritchie, or K&R as the book and its authors are affectionately known. (The second edition was published in 1988 by Prentice-Hall, ISBN 0-13-110362-8.) These notes are now (as of Winter, 1995-6) intended to be stand-alone, although the sections are still cross-referenced to those of K&R, for the reader who wants to pursue a more in-depth exposition." C is a low-level programming language that provides a deep understanding of how a computer's memory and hardware work. This knowledge can be valuable when optimizing apps for performance or when dealing with resource-constrained environments.C is often used as the foundation for creating cross-platform libraries and frameworks. Learning C can allow you to develop libraries that can be used across different platforms, including iOS, Android, and desktop environments.
Time-Series LSTMs Python Walkthrough
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A walkthrough (with a Google Colab link) on how to implement your own LSTM to observe time-dependent behavior.
Python Tools for Data Science
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Python has become a very popular programming language and software ecosystem for work in Data Science, integrating support for data access, data processing, modeling, machine learning, and visualization. In this webinar, we will describe some of the key Python packages that have been developed to support that work, and highlight some of their capabilities. This webinar will also serve as an introduction and overview of topics addressed in two Cornell Virtual Workshop tutorials, available at https://cvw.cac.cornell.edu/pydatasci1 and https://cvw.cac.cornell.edu/pydatasci2
Python Data and Viz Training (CCEP Program)
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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.