Biopython Tutorial
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The Biopython Tutorial and Cookbook website is a dedicated online resource for users in the field of computational biology and bioinformatics. It provides a collection of tutorials and practical examples focused on using the Biopython library.
The website offers a series of tutorials that cover various aspects of Biopython, catering to users with different levels of expertise. It also includes code snippets and examples, and common solutions to common challenges in computational biology.
GPU Computing Workshop Series for the Earth Science Community
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GPU training series for scientists, software engineers, and students, with emphasis on Earth science applications.
The content of this course is coordinated with the 6 month series of GPU Training sessions starting in Februrary 2022. The NVIDIA High Performance Computing Software Development Kit (NVHPC SDK) and CUDA Toolkit will be the primary software requirements for this training which will be already available on NCAR's HPC clusters as modules you may load. This software is free to download from NVIDIA by navigating to the NVHPC SDK Current Release Downloads page and the CUDA Toolkit downloads page. Any provided code is written specifically to build and run on NCAR's Casper HPC system but may be adapted to other systems or personal machines. Material will be updated as appropriate for the future deployment of NCAR's Derecho cluster and as technology progresses.
Slurm User Group Mailing List
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Solving differential equations with Physics-informed Neural Network
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Differential equations, the backbone of countless physical phenomena, have traditionally been solved using numerical methods or analytical techniques. However, the advent of deep learning introduces an intriguing alternative: Physics-Informed Neural Networks (PINNs). By leveraging the representational power of neural networks and integrating physical laws (like differential equations), PINNs offer a novel approach to solving complex problems. This guide walks through an implementation of a PINN to solve DEs such as the logistic equation.
Geocomputation with R (Free Reference Book)
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Below is a link for a book that focuses on how to use "sf" and "terra" packages for GIS computations. As of 5/1/2023, this book is up to date and examples are error free. The book has a lot of information but provides a good overview and example workflows on how to use these tools.
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.
C Programming
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"These notes are part of the UW Experimental College course on Introductory C Programming. They are based on notes prepared (beginning in Spring, 1995) to supplement the book The C Programming Language, by Brian Kernighan and Dennis Ritchie, or K&R as the book and its authors are affectionately known. (The second edition was published in 1988 by Prentice-Hall, ISBN 0-13-110362-8.) These notes are now (as of Winter, 1995-6) intended to be stand-alone, although the sections are still cross-referenced to those of K&R, for the reader who wants to pursue a more in-depth exposition." C is a low-level programming language that provides a deep understanding of how a computer's memory and hardware work. This knowledge can be valuable when optimizing apps for performance or when dealing with resource-constrained environments.C is often used as the foundation for creating cross-platform libraries and frameworks. Learning C can allow you to develop libraries that can be used across different platforms, including iOS, Android, and desktop environments.
Science Gateway Tool/Web App Template (Jupyter Notebook + ipywidgets)
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Use this template to turn any science gateway workflow into a web application!
Applications of Machine Learning in Engineering and Parameter Tuning Tutorial
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Slides for a tutorial on Machine Learning applications in Engineering and parameter tuning given at the RMACC conference 2019.
Regular Expressions
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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.
Examples of code using JSON nlohmann header only Library for C++
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This code showcases how to work with the header-only nlohmann JSON library for C++. In order to compile, change the extensions from json_test.txt to json_test.cpp and test.txt to test.json. You must also download the header files from https://github.com/nlohmann/json. Complilation instructions are at the bottom of json_test. This code is very helpful for creating config files, for example.
Set Up VSCode for Python and Github
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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.
FSL Lectures
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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.
Performance Engineering Of Software Systems
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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.
Hour of Ci
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Hour of Cyberinfrastructure (Hour of CI) is a nationwide campaign to introduce undergraduate and graduate students to cyberinfrastructure and geographic information science (GIS).
An Introduction to the Julia Programming Language
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The Julia Programming Language is one of the fastest growing software languages for AI/ML development. It writes in manner that's similar to Python while being nearly as fast as C++, while being open source, and reproducible across platforms and environments. The following link provide an introduction to using Julia including the basic syntax, data structures, key functions, and a few key packages.
Scipy Lecture Notes
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Comprehensive tutorials and lecture notes covering various aspects of scientific computing using Python and Scipy.
Framework to help in scaling Machine Learning/Deep Learning/AI/NLP Models to Web Application level
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This framework will help in scaling Machine Learning/Deep Learning/Artificial Intelligence/Natural Language Processing Models to Web Application level almost without any time.
Wiki for Onboarding onto the C3DDB Cluster at MGHPCC
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This is a resource for researchers and students looking to on-board onto the c3ddb cluster at MGHPCC. In the code section, there are example job submission scripts for the different queues on c3ddb.
Texas A&M HPRC Training Site
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Training Resources and Courses offered by Texas A&M's Research Computing Group
Astronomy data analysis with astropy
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Astropy is a community-driven package that offers core functionalities needed for astrophysical computations and data analysis. From coordinate transformations to time and date handling, unit conversions, and cosmological calculations, Astropy ensures that astronomers can focus on their research without getting bogged down by the intricacies of programming. This guide walks you through practical usage of astropy from CCD data reduction to computing galactic orbits of stars.
Language models and using HPC resources
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Documentation and research based on the latest NLP text generation detection methods for 2023.
Molecular Dynamics Tutorials for Beginner's
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Links to MD tutorials for beginner's across various simulation platforms.
Cyber Security
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learning cybersecurity is crucial for personal protection, safeguarding digital assets, financial security, and national security. It is important when it comes to consumer data protection for business, creating long lasting relationships with customers.
Research Software Development in JupyterLab: A Platform for Collaboration Between Scientists and RSEs
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Iterative Programming takes place when you can explore your code and play with your objects and functions without needing to save, recompile, or leave your development environment. This has traditionally been achieved with a REPL or an interactive shell. The magic of Jupyter Notebooks is that the interactive shell is saved as a persistant document, so you don't have to flip back and forth between your code files and the shell in order to program iteratively.
There are several editors and IDE's that are intended for notebook development, but JupyterLab is a natural choice because it is free and open source and most closely related to the Jupyter Notebooks/iPython projects. The chief motivation of this repository is to enable an IDE-like development environment through the use of extensions. There are also expositional notebooks to show off the usefulness of these features.