Knowledge Base Resources
These resources are contributed by researchers, facilitators, engineers, and HPC admins. Please upvote resources you find useful!
DAGMan for orchestrating complex workflows on HTC resources (High Throughput Computing)
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DAGMan (Directed Acyclic Graph Manager) is a meta-scheduler for HTCondor. It manages dependencies between jobs at a higher level than the HTCondor Scheduler.
It is a workflow management system developed by the High-Throughput Computing (HTC) community, specifically for managing large-scale scientific computations and data analysis tasks. It enables users to define complex workflows as directed acyclic graphs (DAGs). In a DAG, nodes represent individual computational tasks, and the directed edges represent dependencies between the tasks. DAGMan manages the execution of these tasks and ensures that they are executed in the correct order based on their dependencies.
The primary purpose of DAGMan is to simplify the management of large-scale computations that consist of numerous interdependent tasks. By defining the dependencies between tasks in a DAG, users can easily express the order of execution and allow DAGMan to handle the scheduling and coordination of the tasks. This simplifies the development and execution of complex scientific workflows, making it easier to manage and track the progress of computations.
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.
Campus Research Computing Consortium (CaRCC)
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CaRCC – the Campus Research Computing Consortium – is an organization of dedicated professionals developing, advocating for, and advancing campus research computing and data and associated professions.
Vision: CaRCC advances the frontiers of research by improving the effectiveness of research computing and data (RCD) professionals, including their career development and visibility, and their ability to deliver services and resources for researchers. CaRCC connects RCD professionals and organizations around common objectives to increase knowledge sharing and enable continuous innovation in research computing and data capabilities.
Samtools Documentation
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Samtools is a suite of programs for interacting with high-throughput sequencing data, especially in the SAM/BAM format. It offers various utilities for processing, analyzing, and managing sequence data generated from next-generation sequencing (NGS) experiments. Samtools is widely used in bioinformatics and genomics research for tasks such as read alignment, variant calling, and data manipulation.
Official Documentation of VisIt
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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
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.
Anvil Documentation
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Documentation for Anvil, a powerful supercomputer at Purdue University 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.
Jetstream2 Docs Site
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Jetstream2 makes cutting-edge high-performance computing and software easy to use for your research regardless of your project’s scale—even if you have limited experience with supercomputing systems.Cloud-based and on-demand, the 24/7 system includes discipline-specific apps. You can even create virtual machines that look and feel like your lab workstation or home machine, with thousands of times the computing power.
Advanced Compilers: The Self-Guided Online Course
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This is a self guided online course on compilers. The topics covered throughout the course include universal compilers topics like intermediate representations, data flow, and “classic” optimizations as well as more research focusedtopics such as parallelization, just-in-time compilation, and garbage collection.
CUDA Toolkit Documentation
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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
Fine-tuning LLMs with PEFT and LoRA
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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.
Raftlib: Open Source library for concurrent data processing pipelines
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Raftlib is an open-source C++ Library that provides a framework for implementing parallel and concurrent data processing pipelines. It is designed to simplify the development of high-performance data processing applications by abstracting away the complexities of parallelism, concurrency, and data flow management.
It enables stream/data-flow parallel computation by linking parallel compute kernels together using simple right shift operators, similar to C++ streams for string manipulation. RaftLib eliminates the need for explicit usage of traditional threading libraries such as pthreads, std::thread, or OpenMP, which can lead to non-deterministic behavior when misused.
R for Data Science
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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.
Better Scientific Software (BSSw)
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The Better Scientific Software (BSSw) project provides a community to collaborate and learn about best practices in scientific software development. Software—the foundation of discovery in computational science & engineering—faces increasing complexity in computational models and computer architectures. BSSw provides a central hub for the community to address pressing challenges in software productivity, quality, and sustainability.
DELTA Introductory Video
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Introductory video about DELTA. Speaker Tim Boerner, Senior Assistant Director, NCSA
Quick and Robust Data Augmentation with Albumentations Library
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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
Docker Tutorial for Beginners
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A Docker tutorial for beginners is a course that teaches the basics of Docker, a containerization platform that allows you to package your application and its dependencies into a standardized unit for development, shipment, and deployment.
NITRC
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The Neuroimaging Tools and Resources Collaboratory (NITRC) is a neuroimaging informatics knowledge environment for MR, PET/SPECT, CT, EEG/MEG, optical imaging, clinical neuroinformatics, imaging genomics, and computational neuroscience tools and resources.
Anvil Home Page
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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.
MOPAC
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MOPAC (Molecular Orbital PACkage) is a semi-empirical quantum chemistry package used to compute molecular properties and structures by using approximations of the Schrödinger equation. This tutorial explains the process of using MOPAC for different forms of calculations.
Machine Learning in R online book
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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.
AI Institutes Cyberinfrastructure Documents: SAIL Meeting
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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.