CITATION.cff

# Citation File Format (cff).
# See https://citation-file-format.github.io/

cff-version: "1.2.0"
message: "If you use this software, please cite it using these metadata."

# Keep project metadata in sync with pyproject.toml and AUTHORS.rst!
type: "software"
title: "hpcss"
abstract: >-
  Slurm job scripts to run and analyze molecular dynamics simulations on
  high performance computers.
authors:
  - given-names: "Andreas"
    family-names: "Thum"
    alias: "andthum"
    email: "coding.andthum@e.mail.de"
    tel: "+49 251 83-29179"
    fax: "+49 251 83-29159"
    affiliation: "University of Münster, Institute for Physical Chemistry"
    address: "Corrensstraße 28/30"
    city: "Münster"
    post-code: 48149
    country: "DE"
    region: "North Rhine-Westphalia"
    orcid: "https://orcid.org/0000-0002-2262-8507"
contact:
  - given-names: "Andreas"
    family-names: "Thum"
    email: "coding.andthum@e.mail.de"
identifiers:
  - description: "The concept DOI of the software."
    type: "doi"
    value: "10.5281/zenodo.10154885"
url: "https://github.com/andthum/hpc_submit_scripts"
repository-code: "https://github.com/andthum/hpc_submit_scripts"
license: "MIT"
license-url: "https://mit-license.org/"
keywords:
  - "Scripts Collection"
  - "Python Scripts"
  - "Batch Scripts"
  - "Slurm"
  - "Slurm Workload Manager"
  - "Slurm Job Scripts"
  - "High Performance Computing"
  - "HPC Cluster"
  - "Science"
  - "Scientific Computing"
  - "Computational Science"
  - "Molecular Simulation"
  - "Molecular Modeling"
  - "Molecular Mechanics"
  - "Molecular Dynamics"
  - "Molecular Dynamics Simulation"
  - "Trajectory Analysis"
  - "Gromacs"