These resources have been contributed and “vetted” by the community of cyberinfrastructure professionals (researchers, research computing facilitators, research software engineers and HPC system administrators) that are participating in programs such as this one, that are supported by the ConnectCI community management platform. Additional Knowledge Base Resources are always welcome!
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 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.
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.
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.
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.
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.
Data augmentation is a crucial step in the pipeline for image classification with deep learning. Albumentations is an extremely versatile Python library that can be used to easily augment images. Transformations include rotations, flips, downscaling, distortions, blurs, and many more.
Citation:
Buslaev A, Iglovikov VI, Khvedchenya E, Parinov A, Druzhinin M, Kalinin AA. Albumentations: Fast and Flexible Image Augmentations. Information. 2020; 11(2):125. https://doi.org/10.3390/info11020125
NVIDIA CUDA Toolkit Documentation: If you are working with GPUs in HPC, the NVIDIA CUDA Toolkit is essential. You can access the CUDA Toolkit documentation, including programming guides and API references, at this provided website
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.
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.
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
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.
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.
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.
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!
These instructions were executed on the FASTER and Grace cluster computing facilities at Texas A&M University. However, the process can be applied to other clusters with similar environments. For local installation, please refer to the PyFR documentation.
Please note that these instructions were valid at the time of writing. Depending on the time you're executing these, the versions of the modules may need to be updated.
1. Loading Modules
The first step involves loading pre-installed software libraries required for PyFR. Execute the following commands in your terminal to load these modules:
module load foss/2022b
module load libffi/3.4.4
module load OpenSSL/1.1.1k
module load METIS/5.1.0
module load HDF5/1.13.1
2. Python Installation from Source
Choose a location for Python 3.11.1 installation, preferably in a .local directory. Navigate to the directory containing the Python 3.11.1 source code. Then configure and install Python:
cd $INSTALL/Python-3.11.1/
./configure --prefix=$LOCAL --enable-shared --with-system-ffi --with-openssl=/sw/eb/sw/OpenSSL/1.1.1k-GCCcore-11.2.0/ PKG_CONFIG_PATH=$LOCAL/pkgconfig LDFLAGS=/usr/lib64/libffi.so.6.0.2
make clean; make -j20; make install;
3. Virtual Environment Setup
A virtual environment allows you to isolate Python packages for this project from others on your system. Create and activate a virtual environment using:
pip3.11 install virtualenv
python3.11 -m venv pyfr-venv
. pyfr-venv/bin/activate
4. Install PyFR Dependencies
Several Python packages are required for PyFR. Install these packages using the following commands:
pip3 install --upgrade pip
pip3 install --no-cache-dir wheel
pip3 install --no-cache-dir botorch pandas matplotlib pyfr
pip3 uninstall -y pyfr
5. Install PyFR from Source
Finally, navigate to the directory containing the PyFR source code, and then install PyFR:
cd /scratch/user/sambit98/github/PyFR/
python3 setup.py develop
Congratulations! You've successfully set up PyFR on the FASTER and Grace cluster computing facilities. You should now be able to use PyFR for your computational fluid dynamics simulations.
Mathematical optimization deals with the problem of finding numerically minimums or maximums of a functions. This tutorial provides the Python solutions for the optimization problems with examples.
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).
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.
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.
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.