# Software and Tutorials ## 1. Main Links <a target="_blank" href="https://github.com/Quantum-Dynamics-Hub">Quantum Dynamics Hub <img src="images/github-logo.png" alt="Quantum Dynamics Hub" width="60" height="60" border="0"> </a> <a target="_blank" href="https://github.com/compchem-cybertraining">Computational Chemistry CyberTraining <img src="images/ccct-logo.png" alt="Computational Chemistry CyberTraining" width="60" height="60" border="0"> </a> ## 2. Our primary software: Libra ### **Libra — actively developed and maintained** **[Libra](https://github.com/Quantum-Dynamics-Hub/libra-code)** is the Akimov group's primary open-source library for quantum and classical dynamics, nonadiabatic molecular dynamics, methodology development, and atomistic workflows. It provides reusable C++ and Python components and interfaces to electronic-structure packages. New users and contributors should start with the [Libra source repository](https://github.com/Quantum-Dynamics-Hub/libra-code) and the actively maintained [Libra tutorials](https://github.com/compchem-cybertraining/Tutorials_Libra). Latest archived release: [](https://zenodo.org/badge/latestdoi/101275719) ### Historical software * **PYXAID — obsolete and no longer maintained.** This earlier package for nonadiabatic quantum dynamics in atomistic systems has been superseded by Libra. Its former capabilities and more consistent workflows are available in Libra. * **PYXAID2 — obsolete and no longer maintained.** Its two-component spinor nonadiabatic-coupling capabilities have been incorporated into Libra. Use Libra for current work. ## 3. Packages we use 3.1. [CP2K](soft_and_tuts/3.1-cp2k.html) 3.2. [NWChem](soft_and_tuts/3.2-nwchem.html) 3.3. [DFTB+](soft_and_tuts/3.3-dftb+.html) 3.4. [Libra](soft_and_tuts/3.4-libra.html) 3.5. [PySCF](https://pyscf.org/) \(Official site\) 3.6. [OpenMolcas](https://molcas.gitlab.io/) \(Official site\) 3.7. [Quantum Espresso](https://www.quantum-espresso.org/) \(Official site\) ## 4. Center for Computational Research (CCR) at UB 4.1. [SLURM](soft_and_tuts/4.1-slurm.html) 4.2. [Anaconda environments](soft_and_tuts/4.2-anaconda_envs.html) 4.3. [UB VIDIA](soft_and_tuts/4.3-VIDIA.html) 4.4. [UBCCR OnDemand](soft_and_tuts/4.4-UBCCR_OnDemand.html) ## 5. Useful links 5.1. [To start learning any programming language go here](https://www.tutorialspoint.com/index.htm) And then select the language you are interested in 5.2. [Quick Reference for MathJax](https://math.meta.stackexchange.com/questions/5020/mathjax-basic-tutorial-and-quick-reference) Needed to write methematical equations and formulai in the Markdown (e.g. in Jupyter notebooks) 5.3. [StrapDown examples and docs](https://naereen.github.io/StrapDown.js/) Needed to create html pages (including this one) by typing everything in the Markdown language. The conversion is done with the help of the StrapDown tool, which combines BootStrap and Markdown. 5.4. [Markdown Cheat-Sheet 1](https://www.markdownguide.org/cheat-sheet/#extended-syntax) Very basic 5.5. [Markdown Cheat-Sheet 2](https://gist.github.com/ww9/44f08d44327a40d2ab309a349bebec57) More advanced options 5.6. [Git Cheat-Sheet](soft_and_tuts/5.6-GIT.html) 5.7. [Conda Cheat-Sheet](https://kapeli.com/cheat_sheets/Conda.docset/Contents/Resources/Documents/index) 5.8. [Gist GitHub](https://gist.github.com/ww9/4419877e9be023e465b9ff99ecb75f40) How to use the GitHub Gist as a blog 5.9. [Gist.io](https://gist.io/) A useful tool for converting GitHub Gists into nice-looking pages 5.10. [PEP8](https://pep8.org/) Python code style conventions, a de-facto standard of good Python codes. ## 6. Programming tutorial sessions 6.1. [Intro to C++, Part 1](https://ub.hosted.panopto.com/Panopto/Pages/Viewer.aspx?id=0210e826-4d9a-4736-8be2-ac01011224d2) 6.2. [Intro to C++, Part 2](https://ub.hosted.panopto.com/Panopto/Pages/Viewer.aspx?id=b9dae18d-9a03-490e-a7eb-ac10010d2366)