TREX-CoE Software Containers

Welcome to the official GitHub repository for Apptainer (formerly Singularity) containers of the TREX Center of Excellence (TREX-CoE) software suite. This repository provides the necessary tools and recipes to create containers encapsulating the TREX software environment, allowing for easy deployment and scalability across various computing architectures including x86_64 (with AVX2 support) and aarch64 (ARM).

About TREX-CoE

TREX-CoE aims to advance the field of quantum chemistry and computational materials science by developing and optimizing Quantum Monte Carlo (QMC) and wave function theory (WFT) codes for exascale computing applications. The center focuses on creating an ecosystem of interoperable QMC codes that achieve ultimate accuracy and performance on pre-exascale and exascale systems.

Repository Contents

This repository includes Apptainer recipes for creating:

• A unified container that contains all the TREX-CoE software, facilitating easy access and deployment of the entire suite.
• Individual containers for each code within the TREX-CoE suite, allowing users to deploy specific tools as needed.

Supported Architectures

• x86_64 with AVX2 Support: Optimized for modern Intel and AMD processors
• ARM (aarch64): Ensures compatibility and high performance on ARM-based architectures

Download SIF files

• All software
• Quantum Package + QMC=Chem
• Turbo RVB
• CHAMP
• GammCor
• NECI

Getting Started

Prerequisites

• Apptainer (Singularity) installed on your system. Visit the Apptainer documentation for installation instructions.

Clone the Repository

To get started, clone this repository to your local machine:

git clone https://github.com/TREX-CoE/trex-containers.git
cd trex-containers

Building Containers

To build a container, navigate to the directory of the desired software or architecture version and use the Apptainer build command. For example, to build the container for the entire TREX-CoE suite on x86_64 architecture:

cd champ
sudo apptainer build champ.sif champ.def

cd all
sudo apptainer build trex.sif all.def

Running Containers

Once built, you can run your container using Apptainer. For example:

apptainer run all.sif

Contributing

Contributions to the TREX-CoE containers project are welcome. Please refer to the CONTRIBUTING.md file for guidelines on how to contribute.

Support

For support and questions, please open an issue in the GitHub repository or contact the TREX-CoE team.

License

This project is licensed under the GPL License - see the LICENSE file for details.

Acknowledgments

This work is supported by the TREX Center of Excellence, part of the European Union's Horizon 2020 research and innovation program.