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CITATION.cff
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# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
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"