Important: The Intel ifx compiler is not able to produce correct executables for Quantum Package. Please use ifort as long as you can, and consider switching to gfortran in the long term.

Quantum Package 2.2

Quantum package 2.0: an open-source determinant-driven suite of programs\ Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\ J. Chem. Theory Comput. 2019, 15, 6, 3591-3609\ https://arxiv.org/abs/1902.08154

@article{doi:10.1021/acs.jctc.9b00176,
  author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and Scemama, Anthony},
  title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
  journal = {Journal of Chemical Theory and Computation},
  volume = {15},
  number = {6},
  pages = {3591-3609},
  year = {2019},
  doi = {10.1021/acs.jctc.9b00176},
  note ={PMID: 31082265},
  URL = { https://doi.org/10.1021/acs.jctc.9b00176 },
  eprint = { https://doi.org/10.1021/acs.jctc.9b00176 }
}

Getting started

• Visit the web site
• Install from a singularity container
  Singularity containers for x86_64 (amd64) and ARM (aarch64) architectures are available here:
  https://cloud.sylabs.io/library/scemama/trex/qp2-qmcchem
  The repository containing the recipes to build the singularity container is here: https://github.com/TREX-CoE/trex-containers
• Download the latest release
• Read the documentation

Discussion list

For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering here or by sending an email to quantum_package-request@groupes.renater.fr . You can also look over its archives.

Build status

• Master
• Development
• Documentation

Credits

• TREX Center of Excellence
• ERC PTEROSOR
• CNRS
• Laboratoire de Chimie et Physique Quantiques
• Laboratoire de Chimie Théorique
• Argonne Leadership Computing Facility
• CALMIP

TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.

PTEROSOR project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481).