CITATION.cff

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cff-version: 1.2.0
title: >-
  Foyer: A package for atom-typing as well as
  applying and disseminating forcefields
message: >-
  If you use this software, please cite it using the
  metadata from this file and the preferred citation.
type: software
authors:
  - given-names: Christoph
    family-names: Klein
    affiliation: "Vanderbilt University"
  - given-names: "Andrew Z."
    family-names: Summers
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0001-8477-3059'
  - given-names: "Matthew W."
    family-names: Thompson
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-1460-3983'
  - given-names: "Justin B."
    family-names: Gilmer
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-6915-5591'
  - given-names: "Co D."
    family-names: Quach
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-1255-4161'
  - given-names: Umesh
    family-names: Timalsina
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-5430-3993'
  - given-names: Peter
    family-names: Volgyesi
    orcid: 'https://orcid.org/0000-0002-7478-4317'
    affiliation: "Vanderbilt University"
  - given-names: Janos
    family-names: Sallai
    affiliation: "Vanderbilt University"
  - given-names: "Chris R."
    family-names: Iacovella
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0003-0557-0427'
  - given-names: Clare
    family-names: McCabe
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-8552-9135'
  - given-names: "Peter T."
    family-names: Cummings
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-9766-2216'
identifiers:
  - type: doi
    value: 10.5281/zenodo.6229092
    description: Zenodo Doi
repository-code: 'https://github.com/mosdef-hub/foyer'
url: 'https://foyer.mosdef.org'
repository: 'https://github.com/mosdef-hub/foyer'
repository-artifact: 'https://github.com/mosdef-hub/foyer/releases'
abstract: >-
  Foyer is an open-source Python tool for defining
  and applying force field atom-typing rules in a
  format that is both human- and machine-readable. It
  parametrizes chemical topologies, generating,
  syntactically correct input files for various
  simulation engines. Foyer provides a framework for
  force field dissemination, helping to eliminate
  ambiguity in atom-typing and improving
  reproducibility.
keywords:
  - atom-typing
  - reproducibility
  - 'TRUE'
  - mosdef
  - python
license: MIT
preferred-citation:
  type: article
  authors:
    - given-names: Christoph
      family-names: Klein
      affiliation: "Vanderbilt University"
    - given-names: "Andrew Z."
      family-names: Summers
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0001-8477-3059'
    - given-names: "Matthew W."
      family-names: Thompson
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0002-1460-3983'
    - given-names: "Justin B."
      family-names: Gilmer
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0002-6915-5591'
    - given-names: Clare
      family-names: McCabe
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0002-8552-9135'
    - given-names: "Peter T."
      family-names: Cummings
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0002-9766-2216'
    - given-names: Janos
      family-names: Sallai
      affiliation: "Vanderbilt University"
    - given-names: "Chris R."
      family-names: Iacovella
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0003-0557-0427'
  title: "Formalizing atom-typing and the dissemination of force fields with foyer"
  journal: "Comput. Mater. Sci."
  volume: "167"
  pages: "12"
  year: "2019"
  doi: "10.1016/j.commatsci.2019.05.026"