CITATION.cff

cff-version: 1.2.0
title: NixOS-QChem
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Markus
    family-names: Kowalewski
    email: markus.kowalewski@fysik.su.se
    orcid: 'https://orcid.org/0000-0002-2288-2548'
  - given-names: Phillip
    family-names: Seeber
    email: phillip.seeber@uni-jena.de
    orcid: 'https://orcid.org/0000-0002-4968-7726'
identifiers:
  - type: doi
    value: 10.1002/qua.26872
    description: >-
      M. Kowalewski, P. Seeber, "Sustainable Packaging of
      Quantum Chemistry Software with the Nix Package
      Manager", Int. J. Quantum Chem., 122, e26872 (2022).
repository-code: 'https://github.com/Nix-QChem/NixOS-QChem'
abstract: >+
  Nix expressions for HPC/Quantum chemistry software
  packages.

  The goal of this project is to integrate software packages
  into nixos to make it suitable for running it on a HPC
  cluster. It provides popular quantum chemistry packages
  and performance optimization to upstream nixpkgs.

keywords:
  - nix
  - hpc
  - computational-chemistry
  - quantum-chemistry
license: MIT
preferred-citation:
  type: article
  authors:
  - given-names: Markus
    family-names: Kowalewski
  - given-names: Phillip
    family-names: Seeber
  doi: 10.1002/qua.26872
  journal: "Int. J. Quantum Chem."
  start: e26872
  title: "Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager"
  volume: 122
  year: 2022