CITATION.cff

cff-version: 1.2.0
title: "DopeFlow: DFT Calculation Workflow for Atomic Substitution Problem"
message: "If you use this software, please cite it using these metadata."
type: software
authors:
  - given-names: Shuo
    family-names: Tao
    orcid: https://orcid.org/0000-0003-2539-9305
    affiliation: "Physics Department, Rutgers University-Newark"
date-released: "2024"
version: "0.0.1"
repository-code: "https://github.com/Tack-Tau/DopeFlow"
license: MIT
abstract: >-
  A collection of scripts for managing VASP calculations on SLURM-based cluster systems. 
  Includes tools for sequential job submission, optical calculations, and phonon calculations 
  with job monitoring and error checking capabilities.
keywords:
  - vasp
  - computational-materials
  - high-throughput-computing
  - slurm
  - job-scheduling
  - phonon-calculations
  - optical-properties
references:
  - type: software
    title: "VASP"
    url: "https://www.vasp.at/"
  - type: software
    title: "AFLOW"
    url: "https://aflowlib.org/"
  - type: software
    title: "VASPKIT"
    url: "https://vaspkit.com/"
  - type: software
    title: "Phonopy"
    url: "https://phonopy.github.io/phonopy/"