> For the complete documentation index, see [llms.txt](https://materialsproject.gitbook.io/persson-group-handbook/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://materialsproject.gitbook.io/persson-group-handbook/computing.md).

# Computing

- [Setting up your computer](https://materialsproject.gitbook.io/persson-group-handbook/computing/computer-setup.md): This page describes how to set up your new computer with the software our group members commonly use.
- [Software](https://materialsproject.gitbook.io/persson-group-handbook/computing/software.md): This page provides an overview of software used by our group. Detailed descriptions of simulation codes and other python codes (i.e., fireworks, atomate) are on following pages in this section.
- [High Performance Computing (HPC)](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing.md): This section and its subpages describe how to set up and run calculations on various computing resources that our group has access to, as well as how to backup your data.
- [NERSC (Perlmutter)](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing/nersc-perlmutter.md): This page describes setup for running calculations at NERSC's Perlmutter HPC.
- [Conda Environments](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing/nersc-perlmutter/conda-environments.md): Using Conda environments on NERSC systems
- [Frequently encountered blockers](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing/nersc-perlmutter/frequently-encountered-blockers.md): Find solutions to frequently encountered issues here
- [BRC (Savio)](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing/brc-savio.md): This page describes how to get setup at the Berkeley Research Computing center (BRC) on Savio.
- [LRC (Lawrencium)](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing/lrc-lawrencium.md): This page describes how to get set up to run calculations at LRC on the Lawrencium cluster.
- [NREL (Kestrel)](https://materialsproject.gitbook.io/persson-group-handbook/computing/high-performance-computing/nrel-kestrel.md): This page describes how to get setup at the National Renewable Energy Laboratory (NREL) on Kestrel.
- [Simulation Codes](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes.md)
- [VASP](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes/ab-initio.md)
- [Q-Chem](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes/ab-initio-1.md)
- [Gaussian](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes/ab-initio-2.md)
- [OpenMM](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes/molecular-dynamics.md)
- [LAMMPS](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes/molecular-dynamics-1.md)
- [GROMACS](https://materialsproject.gitbook.io/persson-group-handbook/computing/simulation-codes/molecular-dynamics-2.md)
- [Fireworks & Atomate](https://materialsproject.gitbook.io/persson-group-handbook/computing/atomate-setup.md): This page describes the setup procedure for using fireworks and atomate on high performance computing systems. These instructions are intended for first time users.
- [Setup](https://materialsproject.gitbook.io/persson-group-handbook/computing/atomate-setup/setup.md): This page describes how to set up fireworks and atomate.
- [Fireworks: Advanced Usage](https://materialsproject.gitbook.io/persson-group-handbook/computing/atomate-setup/atomate-setup.md): This page builds upon the Fireworks + Atomate Setup page to provide practical tips and advice for more advanced use cases which may be helpful once your start running a larger number of calculations.
- [Machine Learning (ML)](https://materialsproject.gitbook.io/persson-group-handbook/computing/machine-learning-ml.md): Set up a conda environment for machine learning.


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