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.
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.
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 (Delaware Advanced Research Workforce and Innovation Network) is a big data and high performance computing system designed to catalyze Delaware research and education
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.
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.
A class from MITOpenCourseware that gives a hands on approach to building scalable and high-performance software systems. Topics include performance analysis, algorithmic techniques for high performance, instruction-level optimizations, caching optimizations, parallel programming, and building scalable systems.
A couple of resources that:
1.) Presents and defends a git branching workflow for stable collaborative git based projects. ("A Successful Git Branching Model")
2.) Maps "What do you want to do?" to the commands necessary to accomplish it. ("Git Flight Rules")
Thrust is a CUDA library that optimizes parallelization on the GPU for you. The Thrust tutorial is great for beginners. The documentation is helpful for anyone using Thrust.
R GIS packages "rgdal", "rgeos", and "maptools" are package set to be archived and no longer supported by end of 2023. Many other R GIS packages are build on top of these packages, including "sp" and "raster". The packages recommended as replacement for "sp" is "sf" and the replacement for "raster" is "terra". Below are links to published articles regarding this transition. Additionally, I am including links to the documentation for the new packages recommended to be used "sf" and "terra".
Chameleon is an NSF-funded testbed system for Computer Science experimentation. It is designed to be deeply reconfigurable, with a wide variety of capabilities for researching systems, networking, distributed and cluster computing and security.
R for Data Science is a comprehensive resource for individuals looking to harness the power of the R programming language for data analysis, visualization, and statistical modeling. Whether you're a beginner or an experienced data scientist, this guide will help you unlock the full potential of R in the realm of data science.
Materials from the SAIL meeting (https://aiinstitutes.org/2023/06/21/sail-2023-summit-for-ai-leadership/). A space where AI researchers can learn about using ACCESS resources for AI applications and research.
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.
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.
VisIt is a prominent open-source, interactive parallel visualization and graphical analysis tool predominantly used for viewing scientific data. Its GitHub repository offers a detailed insight into the software's source code, documentation, and contribution guidelines. In particular, it offers useful examples on how it
Self-paced tutorials on high-end computing topics such as parallel computing, multi-core performance, and performance tools. Some of the tutorials also offer digital badges.
Purdue University is the home of Anvil, a powerful supercomputer that provides advanced computing capabilities to support a wide range of computational and data-intensive research spanning from traditional high-performance computing to modern artificial intelligence applications.
This textbook is the first comprehensive treatment of active inference, an integrative perspective on brain, cognition, and behavior used across multiple disciplines including computational neurosciences, machine learning, artificial intelligence, and robotics. It was published in 2022 and it's open access at this time. The contents in this textbook should be educational to those who want to understand how the free energy principle is applied to the normative behavior of living organisms and who want to widen their knowledge of sequential decision making under uncertainty.
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.
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.
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.
The free online book for the mlr3 machine learning framework for R. Gives a comprehensive overview of the package and ecosystem, suitable from beginners to experts. You'll learn how to build and evaluate machine learning models, build complex machine learning pipelines, tune their performance automatically, and explain how machine learning models arrive at their predictions.