Knowledge Base Resources

In this tutorial, I present an overview with many examples of the use of Numpy and Pandas for data analysis. Beginners in the field of data analysis can find It incredibly helpful, and at the same time, anyone who already has experience in data analysis and needs a refresher can find value in it. I discuss the use of Numpy for analyzing 1D and 2D multidimensional data and an introduction on using Pandas to manipulate CSV files.

phenoACCESS-24: Workshop on Research Computing and Plant Phenotyping High-throughput plant phenotyping is computationally intensive, requiring data storage, data processing and analysis, research computing expertise, and mechanisms for data sharing. This workshop is aimed at research computing workforce development by addressing questions such as what is plant phenotyping; what types of data are collected; what are the preprocessing and analytical needs; what tools and platforms exist for data capture, management, analysis, and storage; and how best to collaborate and engage with phenotyping researchers. The full-day agenda will include speakers (scientists and research compute staff); panel discussions (how to work with research computing staff and facilities; how to engage with phenotyping scientists), and networking opportunities (meet-and-greet, ice breakers, small group discussions). The videos and slide decks for the talks are included on the linked page.

Spack is a package manager for supercomputers that can help administrators install scientific software and libraries for multiple complex software stacks.

Active inference is an emerging study field in machine learning and computational neuroscience. This website in particular introduces "active inference institute", which has established a couple of years ago, and contains a wide variety of resources for understanding the theory of active inference and for participating a worldwide active inference community.

This presentation gives a detailed breakdown of the outcome of my master's thesis which was focused on making HPC Clusters accessible across all disciplines in a university setting "Our Case Study was the university of Cincinnati".

An introduction to Cloud Computing

VSCode is a popular IDE that runs on Windows, MacOS, and Linux. This tutorial will explain how to get set up with VSCode to code in Python. It will also provide a tutorial on how to set up Github integration within VSCode.

Warewulf is an operating system provisioning platform for Linux that is designed to produce secure, scalable, turnkey cluster deployments that maintain flexibility and simplicity. It can be used to setup a stateless provisioning in HPC environment.

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.

As LLMs get larger fine-tuning to the full extent can become difficult to train on consumer hardware. Storing and deploying these tuned models can also be quite expensive and difficult to store. With PEFT (parameter -efficent fine tuning), it approaches fine-tune on a smaller scale of model parameters while freezing most parameters of the pretrained LLMs. Basically it is providing full performance that which is similar if not better than full fine tuning while only having a small number of trainable parameters. This source explains that as well as going over LORA diagrams and a code walk through.

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.

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.

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".

The realm of data science is one that onlookers regard with curiosity and respect. There are a lot of unknowns in this area of study that only recently became hugely relevant. It is important to get the facts on how expertise in data science is transforming the world. This article features what a bachelor’s degree means in today’s market and the future.

InsideHPC is an informational site offers videos, research papers, articles, and other resources focused on machine learning and quantum computing among other topics within high performance computing.

This workshop has an introduction to the concepts of visualization followed by hands on exercises. The concepts section has Speaker Notes, and the hands on section has an accompanying Jupyter notebook. The workshop is one in a series of Introduction to HPC

Data visualization is a critical aspect of data analysis. It allows for a clear and concise representation of data, making it easier for users to understand and interpret complex datasets. One of the most popular libraries for data visualization in Python is Matplotlib. The included website aims to provide a brief overview of Matplotlib, its features, and examples/exercises to dive deeper into its functionalities.

Slides for a tutorial on Machine Learning applications in Engineering and parameter tuning given at the RMACC conference 2019.

This tutorial will give you an introduction to neural networks using the ever-famous MNIST handwritten digits database! Presented by Robin Hwang.

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

The following link elaborates the usage of OpenMP API and its related syntax. There are also several exercises available for learners to help them get familiar with this widely-used tool for multi-threaded realization.

5 Days of recordings of Python data analysis and visualization training.

This is the official University of Oxford FSL group lecture page. This includes information on upcoming and past courses (online and in-person), as well as lecture materials. Available lecture materials includes slides and recordings on using FSL, MR physics, and applications of imaging data.

Gaussian 16 is a computational chemistry package that is used in predicting molecular properties and understanding molecular behavior at a quantum mechanical level.