Added the ChemRxiv citation (#1107)

* added chemrxiv citation * inline citation_chemrxiv.bib into readme --------- Co-authored-by: J. George <JaGeo@users.noreply.github.com> Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
materialsproject · Jan 23, 2025 · edbd0b1 · edbd0b1
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diff --git 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
@@ -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