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.
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.
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.
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.
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!
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.
Reinforcement Learning For Beginners with Python
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This course takes through the fundamentals required to get started with reinforcement learning with Python, OpenAI Gym and Stable Baselines. You'll be able to build deep learning powered agents to solve a varying number of RL problems including CartPole, Breakout and CarRacing as well as learning how to build your very own/custom environment!
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.
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.
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.
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.
Official Documentation for PyTorch and NumPy
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The official documentation for PyTorch, a machine learning tensor-based framework, and NumPy, which allows for support for ndarrays which is useful to make tensors when implementing NNs. Both libraries can be installed with pip.
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.
Scipy Lecture Notes
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Comprehensive tutorials and lecture notes covering various aspects of scientific computing using Python and Scipy.
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.
Using Dask on HPC Systems
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A tutorial on the effective use of Dask on HPC resources. The four-hour tutorial will be split into two sections, with early topics focused on novice Dask users and later topics focused on intermediate usage on HPC and associated best practices. The knowledge areas covered include (but are not limited to):
Beginner section
High-level collections including dask.array and dask.dataframe
Distributed Dask clusters using HPC job schedulers
Earth Science data analysis using Dask with Xarray
Using the Dask dashboard to understand your computation
Intermediate section
Optimizing the number of workers and memory allocation
Choosing appropriate chunk shapes and sizes for Dask collections
Querying resource usage and debugging errors
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.
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.
AHPCC documentary
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This link is a documentary website to use AHPCC.
Electric field analyses for molecular simulations
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Tool to compute electric fields from molecular simulations
Conda
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Conda is a popular package management system. This tutorial introduces you to Conda and walks you through managing Python, your environment, and packages.
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