Knowledge Base Resources
Contributed by cyberinfrastructure professionals (researchers, research computing facilitators, research software engineers and HPC system administrators), these resources are shared through the ConnectCI community platform. Add resources you find helpful!
RMACC Systems Administrator Workshop Slides
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A compilation of the slides from this year's RMACC Sys Admin Workshop.
RMACC Sys Admin Workhop Schedule:
Tuesday
12:00 PM Sign-in
1:00 PM Introductions
1:30 PM Lightning Talk - HPC Survival guide
2:00 PM Node Management - Scott Serr
2:30 PM Lightning Talk - Warewulf
3:00 PM Urgent HPC - Coltran Hophan-Nichols and Alexander Salois
Wednesday
9:00 AM Breakfast
10:00 AM Round table Sites - BYU, INL, UMT, ASU, MSU
11:00 AM Open OnDemand setup - Dean Anderson
11:30 AM Lightning talk - Long term hardware support
12:00 PM Lunch
1:00 PM HPC Security - Matt Bidwell
2:00 PM Lightning talk- Security
2:30 PM ACCESS resources - Couso
3:00 PM Easybuild tutorial - Alexander Salois
3:30 PM General Q & A
Thursday
9:00 AM Breakfast
10:00 AM Lightning Talk- Containers and Virtual Machines
11:00 AM University of Montana - Hellgate Site Tour
11:30 AM Closing Remarks
A guide to pip in Python
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pip stands for "pip installs packages". It's the go-to package manager for Python, allowing developers to install, update, and manage software libraries and dependencies used in Python projects. With just a few commands in your terminal or command prompt, pip makes it effortless to fetch libraries from the Python Package Index (PyPI) and integrate them into your projects. This guide will walk you through the basics of pip, from installation to advanced package management.
Introduction to Parallel Computing Tutorial
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The tutorial is intended to provide a brief overview of the extensive and broad topic of Parallel Computing. It covers the basics of parallel computing, and is intended for someone who is just becoming acquainted with the subject .
R for Research Scientists
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A book for researchers who contribute code to R projects: This booklet is the result of my work with the Social Cognition for Social Justice lab. It was developed in response to questions I was getting from students; both grad students that were making software design decisions, and undergraduates who were using things like version control for the first time. Although many tutorials and resources exist for these topics, there was not a single source that I thought covered just enough material to build up to the workflow used by the lab without extraneous detail.
Neurodesk
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Neurodesk provides a containerised data analysis environment to facilitate reproducible analysis of neuroimaging data. Analysis pipelines for neuroimaging data typically rely on specific versions of packages and software, and are dependent on their native operating system. These dependencies mean that a working analysis pipeline may fail or produce different results on a new computer, or even on the same computer after a software update. Neurodesk provides a platform in which anyone, anywhere, using any computer can reproduce your original research findings given the original data and analysis code.
Thrust resources
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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.
CMake Tutorials
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CMake is an open-source tool used to manage the build process in operating systems. This tutorial takes you through how to use CMake from the very basics with example projects.
NERSC Training and Tutorials
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A comprehensive collection of NERSC developed training and tutorial events, offered on regular schedules. All sessions are archived, including slide decks, video recordings, and software examples as are available. Some examples of past training and tutorial topics are listed below
Deep Learning for Sciences Webinar Series
BerkeleyGW Tutorial Workshop
VASP Trainings
Timemory Software Monitoring Tutorial, April 2021
HPCToolkit to Measure and Analyzing GPU Applications Performance Tutorial
Totalview Tutorial
NVidia HPCSDK - OpenMP Target Offload Training
Parallelware Training Series
ARM Debugging and Profiling Tools Tutorial
Roofline on NVIDIA GPUs
GPUs for Science events
3-part OpenACC Training Series
9-part CUDA Training Series
Docker - Containerized, reproducible workflows
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Docker allows for containerization of any task - basically a smaller, scalable version of a virtual machine. This is very useful when transferring work across computing environments, as it ensures reproducibility.
Globus Documentation
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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.
Slurm Scheduling Software Documentation
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Slurm is an open source, fault-tolerant, and highly scalable cluster management and job scheduling system for large and small Linux clusters. Slurm requires no kernel modifications for its operation and is relatively self-contained. As a cluster workload manager, Slurm has three key functions. First, it allocates exclusive and/or non-exclusive access to resources (compute nodes) to users for some duration of time so they can perform work. Second, it provides a framework for starting, executing, and monitoring work (normally a parallel job) on the set of allocated nodes. Finally, it arbitrates contention for resources by managing a queue of pending work.
Introductory Python Lecture Series
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A lecture and notes with the goal of teaching introductory python. Starting by understanding how to download and start using python, then expanding to basic syntax for lists, arrays, loops, and methods.
Scipy Lecture Notes
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Comprehensive tutorials and lecture notes covering various aspects of scientific computing using Python and Scipy.
Introductory Tutorial to Numpy and Pandas for Data Analysis
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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.
EasyBuild Documentation
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EasyBuild is a software installation framework that allows administrators to easily build and install software on high-performance computing (HPC) systems. It supports a wide range of software packages, toolchains, and compilers.
Supported software are found in the EasyConfigs repository, one of several resositories in EasyBuild project.
Understanding LLM Fine-tuning
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With the recent uprising of LLM's many business are looking at way to adopt these LLMs and fine-tuning these models on specfic data sets to ensure accuracy. These models when fine-tuned can be optimal for fulfilling the specific needs of a company. This site explains explicitly when, how, and why models should be trained. It goes over various strategies for LLM fine -tuning.
Data Visualization Tools for Julia
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Plots.jl is the most widely used plotting library for the Julia programming language. It's known for being especially powerful in its versatility and intuitiveness. It's limited set of dependencies and wide applicability across different graphics packages make it especially helpful in visualizing the results of your latest Julia implementation.
However, there are still multiple options available for Julia programmers to visualize their datasets. The second link details a comparison against a variety of Julia packages.
Python Tools for Data Science
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Python has become a very popular programming language and software ecosystem for work in Data Science, integrating support for data access, data processing, modeling, machine learning, and visualization. In this webinar, we will describe some of the key Python packages that have been developed to support that work, and highlight some of their capabilities. This webinar will also serve as an introduction and overview of topics addressed in two Cornell Virtual Workshop tutorials, available at https://cvw.cac.cornell.edu/pydatasci1 and https://cvw.cac.cornell.edu/pydatasci2
Navier-Stokes Cahn-Hilliard (NSCH) for MOOSE Framework
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The MOOSE Navier-Stokes Cahn-Hilliard (NSCH) application is a library for implementing simulation tools that solve the Navier-Stokes Cahn-Hilliard equations with non-matching densities using Galerkin finite element methods with a residual-based stabilization scheme.
Open-Source Server Virtualization Platform
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Proxmox Virtual Environment is a hyper-converged infrastructure open-source software. It is a hosted hypervisor that can run operating systems including Linux and Windows on x64 hardware.
Big Data Research at the University of Colorado Boulder
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Background: Big data, defined as having high volume, complexity or velocity, have the potential to greatly accelerate research discovery. Such data can be challenging to work with and require research support and training to address technical and ethical challenges surrounding big data collection, analysis, and publication.
Methods: The present study was conducted via a series of semi-structured interviews to assess big data methodologies employed by CU Boulder researchers across a broad sample of disciplines, with the goal of illuminating how they conduct their research; identifying challenges and needs; and providing recommendations for addressing them.
Findings: Key results and conclusions from the study indicate: gaps in awareness of existing big data services provided by CU Boulder; open questions surrounding big data ethics, security and privacy issues; a need for clarity on how to attribute credit for big data research; and a preference for a variety of training options to support big data research.
Official Python Documentation
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The official documentation for Python 3.11.5. Python comes with a lot of features built into the language, so it is worth taking a look as you code.
Warewulf documentation
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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.
Machine Learning in Astrophysics
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Machine learning is becoming increasingly important in field with large data such as astrophysics. AstroML is a Python module for machine learning and data mining built on numpy, scipy, scikit-learn, matplotlib, and astropy allowing for a range of statistical and machine learning routines to analyze astronomical data in Python. In particular, it has loaders for many open astronomical datasets with examples on how to visualize such complicated and large datasets.
Setting up PyFR flow solver on clusters
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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.
