From edbd0b1f04931b16df43a9e222e01e1a61e35c89 Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe <111614145+hrushikesh-s@users.noreply.github.com> Date: Thu, 23 Jan 2025 09:01:26 -0800 Subject: [PATCH] Added the ChemRxiv citation (#1107) * added chemrxiv citation * inline citation_chemrxiv.bib into readme --------- Co-authored-by: J. George Co-authored-by: Janosh Riebesell --- README.md | 18 ++-- citation.cff | 239 +++++++++++++++++++++++++++++++++++---------------- 2 files changed, 171 insertions(+), 86 deletions(-) diff --git a/README.md b/README.md index 4b6997bb64..34c3923b03 100644 --- a/README.md +++ b/README.md @@ -124,18 +124,16 @@ A full list of contributors can be found [here][contributors]. ## Citing atomate2 -A journal submission for `atomate2` is planned. In the meantime, please use [`citation.cff`](citation.cff) and the [Zenodo record](https://zenodo.org/badge/latestdoi/306414371) to cite `atomate2`. +A journal submission of `atomate2` is undergoing peer review. In the meantime, please cite the [ChemRxiv preprint](https://chemrxiv.org/engage/chemrxiv/article-details/678e76a16dde43c9085c75e9): ```bib -@software{ganose_atomate2_2024, - author = {Ganose, Alex and Riebesell, Janosh and George, J. and Shen, Jimmy and S. Rosen, Andrew and Ashok Naik, Aakash and nwinner and Wen, Mingjian and rdguha1995 and Kuner, Matthew and Petretto, Guido and Zhu, Zhuoying and Horton, Matthew and Sahasrabuddhe, Hrushikesh and Kaplan, Aaron and Schmidt, Jonathan and Ertural, Christina and Kingsbury, Ryan and McDermott, Matt and Goodall, Rhys and Bonkowski, Alexander and Purcell, Thomas and Zügner, Daniel and Qi, Ji}, - doi = {10.5281/zenodo.10677081}, - license = {cc-by-4.0}, - month = jan, - title = {atomate2}, - url = {https://github.com/materialsproject/atomate2}, - version = {0.0.13}, - year = {2024} +@article{ganose2025_atomate2, + title = {Atomate2: Modular Workflows for Materials Science}, + author = {Ganose, Alex M. and Sahasrabuddhe, Hrushikesh and Asta, Mark and Beck, Kevin and Biswas, Tathagata and Bonkowski, Alexander and Bustamante, Joana and Chen, Xin and Chiang, Yuan and Chrzan, Daryl and Clary, Jacob and Cohen, Orion and Ertural, Christina and Gallant, Max and George, Janine and Gerits, Sophie and Goodall, Rhys and Guha, Rishabh and Hautier, Geoffroy and Horton, Matthew and Kaplan, Aaron and Kingsbury, Ryan and Kuner, Matthew and Li, Bryant and Linn, Xavier and McDermott, Matthew and Mohanakrishnan, Rohith Srinivaas and Naik, Aakash and Neaton, Jeffrey and Persson, Kristin and Petretto, Guido and Purcell, Thomas and Ricci, Francesco and Rich, Benjamin and Riebesell, Janosh and Rignanese, Gian-Marco and Rosen, Andrew and Scheffler, Matthias and Schmidt, Jonathan and Shen, Jimmy-Xuan and Sobolev, Andrei and Sundararaman, Ravishankar and Tezak, Cooper and Trinquet, Victor and Varley, Joel and Vigil-Fowler, Derek and Wang, Duo and Waroquiers, David and Wen, Mingjian and Yang, Han and Zheng, Hui and Zheng, Jiongzhi and Zhu, Zhuoying and Jain, Anubhav}, + year = 2025, + journal = {ChemRxiv}, + url = {https://chemrxiv.org/engage/chemrxiv/article-details/678e76a16dde43c9085c75e9}, + urldate = {2025-01-22}, } ``` diff --git a/citation.cff b/citation.cff index aff21df9aa..6b0e65bc44 100644 --- a/citation.cff +++ b/citation.cff @@ -1,116 +1,203 @@ cff-version: 1.2.0 message: If you use this software, please cite it using these metadata. -title: atomate2 -doi: 10.5281/zenodo.10677081 +title: "Atomate2: Modular workflows for materials science" +doi: 10.26434/chemrxiv-2025-tcr5h authors: - - given-names: Alex + - given-names: Alex M. family-names: Ganose github: https://github.com/utf affiliation: Imperial College London orcid: 0000-0002-4486-3321 - - given-names: Janosh - family-names: Riebesell - github: https://github.com/janosh - affiliation: Cambridge University, Lawrence Berkeley National Laboratory - orcid: 0000-0001-5233-3462 + - given-names: Hrushikesh + family-names: Sahasrabuddhe + github: https://github.com/hrushikesh-s + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Mark + family-names: Asta + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Kevin + family-names: Beck + affiliation: University of Arizona + - given-names: Tathagata + family-names: Biswas + affiliation: UCLouvain + - given-names: Alexander + family-names: Bonkowski + affiliation: RWTH Aachen University + github: https://github.com/ab5424 + affiliation: RWTH Aachen University + - given-names: Joana + family-names: Bustamante + affiliation: Federal Institute For Materials Research and Testing + - given-names: Xin + family-names: Chen + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Yuan + family-names: Chiang + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Daryl + family-names: Chrzan + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Jacob + family-names: Clary + affiliation: National Renewable Energy Laboratory + - given-names: Orion + family-names: Cohen + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Christina + family-names: Ertural + github: https://github.com/QuantumChemist + affiliation: Federal Institute for Materials Research and Testing (BAM) + - given-names: Max + family-names: Gallant + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory - given-names: Janine family-names: George github: https://github.com/JaGeo affiliation: Federal Institute for Materials Research and Testing (BAM) orcid: 0000-0001-8907-0336 - - given-names: Jimmy-Xuan - family-names: Shen - github: https://github.com/jmmshn - affiliation: Lawrence Livermore National Laboratory - orcid: 0000-0002-2743-7531 - - given-names: Andrew - family-names: Rosen - github: https://github.com/Andrew-S-Rosen - name-particle: S. - affiliation: Princeton University - orcid: 0000-0002-0141-7006 - - given-names: Aakash - family-names: Naik - github: https://github.com/naik-aakash - name-particle: Ashok - affiliation: Federal Institute for Materials Research and Testing (BAM) - - given-names: Nick - family-names: Winner - email: nwinner@berkeley.edu - github: https://github.com/nwinner - affiliation: University of California, Berkeley - - given-names: Mingjian - family-names: Wen - github: https://github.com/mjwen - affiliation: University of Houston + - given-names: Sophie + family-names: Gerits + affiliation: University of Colorado Boulder + - given-names: Rhys + family-names: Goodall + github: https://github.com/CompRhys + affiliation: Radical AI - given-names: Rishabh family-names: Guha github: https://github.com/rdguha1995 affiliation: Lawrence Berkeley National Laboratory - - given-names: Matthew - family-names: Kuner - github: https://github.com/matthewkuner - affiliation: University of California, Berkeley - - given-names: Guido - family-names: Petretto - github: https://github.com/gpetretto - affiliation: Université catholique de Louvain - - given-names: Zhuoying - family-names: Zhu - github: https://github.com/Zhuoying - affiliation: Lawrence Berkeley National Laboratory + - given-names: Geoffroy + family-names: Hautier + affiliation: Dartmouth College - given-names: Matthew family-names: Horton github: https://github.com/mkhorton affiliation: Microsoft Research orcid: 0000-0001-7777-8871 - - given-names: Hrushikesh - family-names: Sahasrabuddhe - github: https://github.com/hrushikesh-s - affiliation: University of California, Berkeley - given-names: Aaron family-names: Kaplan github: https://github.com/esoteric-ephemera affiliation: Lawrence Berkeley National Laboratory - - given-names: Jonathan - family-names: Schmidt - github: https://github.com/JonathanSchmidt1 - affiliation: ETH Zurich - - given-names: Christina - family-names: Ertural - github: https://github.com/QuantumChemist - affiliation: Federal Institute for Materials Research and Testing (BAM) - given-names: Ryan family-names: Kingsbury github: https://github.com/rkingsbury affiliation: Princeton University - - given-names: Matt + - given-names: Matthew + family-names: Kuner + github: https://github.com/matthewkuner + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Bryant + family-names: Li + affiliation: University of California Berkeley + - given-names: Xavier + family-names: Linn + affiliation: University of California Berkeley + - given-names: Matthew family-names: McDermott github: https://github.com/mattmcdermott affiliation: Lawrence Berkeley National Laboratory - - given-names: Rhys - family-names: Goodall - github: https://github.com/CompRhys - affiliation: Chemix.ai - - given-names: Alexander - family-names: Bonkowski - github: https://github.com/ab5424 - affiliation: RWTH Aachen University + - given-names: Rohith Srinivaas + family-names: Mohanakrishnan + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Aakash + family-names: Naik + github: https://github.com/naik-aakash + affiliation: Federal Institute for Materials Research and Testing (BAM), Friedrich Schiller University Jena + - given-names: Jeffrey + family-names: Neaton + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory, Kavli Energy NanoScience Institute + - given-names: Kristin + family-names: Persson + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Guido + family-names: Petretto + github: https://github.com/gpetretto + affiliation: UCLouvain, Matgenix SRL - given-names: Thomas family-names: Purcell github: https://github.com/tpurcell90 - affiliation: Fritz Haber Institute - - given-names: Daniel - family-names: Zügner - github: https://github.com/danielzuegner + affiliation: University of Arizona, Fritz Haber Institute of the Max Planck Society + - given-names: Francesco + family-names: Ricci + affiliation: University of California Berkeley, Lawrence Berkeley National Laboratory + - given-names: Benjamin + family-names: Rich + affiliation: University of Colorado Boulder + - given-names: Janosh + family-names: Riebesell + github: https://github.com/janosh + affiliation: Lawrence Berkeley National Laboratory, Radical AI, Cambridge University + orcid: 0000-0001-5233-3462 + - given-names: Gian-Marco + family-names: Rignanese + affiliation: UCLouvain, Matgenix SRL, WEL Research Institute + - given-names: Andrew + family-names: Rosen + github: https://github.com/Andrew-S-Rosen + name-particle: S. + affiliation: Princeton University + orcid: 0000-0002-0141-7006 + - given-names: Matthias + family-names: Scheffler + affiliation: Fritz Haber Institute of the Max Planck Society + - given-names: Jonathan + family-names: Schmidt + github: https://github.com/JonathanSchmidt1 + affiliation: ETH Zurich + - given-names: Jimmy-Xuan + family-names: Shen + github: https://github.com/jmmshn + affiliation: Lawrence Livermore National Laboratory + orcid: 0000-0002-2743-7531 + - given-names: Andrei + family-names: Sobolev + affiliation: Fritz Haber Institute of the Max Planck Society, Molecular Simulations from First Principles - MS1P e.V. + - given-names: Ravishankar + family-names: Sundararaman + affiliation: Rensselaer Polytechnic Institute + - given-names: Cooper + family-names: Tezak + affiliation: University of Colorado Boulder + - given-names: Victor + family-names: Trinquet + affiliation: UCLouvain + - given-names: Joel + family-names: Varley + affiliation: Lawrence Livermore National Laboratory + - given-names: Derek + family-names: Vigil-Fowler + affiliation: National Renewable Energy Laboratory + - given-names: Duo + family-names: Wang + affiliation: Lawrence Berkeley National Laboratory + - given-names: David + family-names: Waroquiers + affiliation: UCLouvain, Matgenix SRL + - given-names: Mingjian + family-names: Wen + github: https://github.com/mjwen + affiliation: University of Houston + - given-names: Han + family-names: Yang affiliation: Microsoft Research - - given-names: Ji - family-names: Qi - github: https://github.com/JiQi535 - affiliation: University of California, San Diego + - given-names: Hui + family-names: Zheng + affiliation: Lawrence Berkeley National Laboratory + - given-names: Jiongzhi + family-names: Zheng + affiliation: Dartmouth College + - given-names: Zhuoying + family-names: Zhu + github: https://github.com/Zhuoying + affiliation: Lawrence Berkeley National Laboratory + - given-names: Anubhav + family-names: Jain + github: https://github.com/computron + affiliation: Lawrence Berkeley National Laboratory version: 0.0.13 -date-released: 2024-01-08 +date-released: 2025-01-22 repository-code: https://github.com/materialsproject/atomate2 license: cc-by-4.0 license-url: https://github.com/materialsproject/atomate2/blob/main/LICENSE -type: software +type: article, software