tag:joss.theoj.org,2005:/papers/edited_by/@lucydotJournal of Open Source Software2024-03-26T15:54:37ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/48572024-03-26T15:54:37Z2024-03-27T00:01:22ZMold: a LAMMPS package to compute interfacial free energies and nucleation ratesacceptedLAMMPS 20232023-10-20 08:11:09 UTC952024-03-26 15:54:37 UTC920246083AndresR.TejedorYusuf Hamied Department of Chemistry, University of Cambridge, United Kingdom, Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain0000-0002-9437-6169IgnacioSanchez-BurgosCavendish Laboratory, Department of Physics, University of Cambridge, United Kingdom0000-0002-1160-3945EduardoSanzDepartamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain0000-0001-6474-5835CarlosVegaDepartamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain0000-0002-2417-9645FelipeJ.BlasLaboratorio de Simulacion Molecular y Quimica Computacional, CIQSO-Centro de Investigacion en Quimica Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, Spain0000-0001-9030-040XRuslanL.DavidchackSchool of Computing and Mathematical Sciences, University of Leicester, United Kingdom0000-0001-9418-5322NicodemoDi PasqualeDepartment of Chemical Engineering, Brunel University London, United Kingdom, Dipartimento di Chimica Industriale, Università di Bologna, Italy0000-0001-5676-8527JorgeRamirezDepartment of Chemical Engineering, Universidad Politécnica de Madrid, Spain0000-0002-8946-3786JorgeR.EspinosaDepartamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Spain0000-0001-9530-265810.21105/joss.06083https://doi.org/10.5281/zenodo.10843863C++https://joss.theoj.org/papers/10.21105/joss.06083.pdfLAMMPS, Molecular simulations, Phase Transitions, Nucleation theorytag:joss.theoj.org,2005:Paper/49282024-03-25T16:51:46Z2024-03-26T00:00:57ZpyEQL: A Python interface for water chemistryacceptedv0.9.22023-11-08 14:00:04 UTC952024-03-25 16:51:46 UTC920246295RyanKingsburyDepartment of Civil and Environmental Engineering and the Andlinger Center for Energy and the Environment, Princeton University, USA0000-0002-7168-396710.21105/joss.06295https://doi.org/10.5281/zenodo.8332915Pythonhttps://joss.theoj.org/papers/10.21105/joss.06295.pdfenvironmental engineering, water treatment, desalination, geochemistry, electrolytes, electrochemistrytag:joss.theoj.org,2005:Paper/48582024-03-06T17:32:25Z2024-03-07T00:00:24Zcalorine: A Python package for constructing and sampling neuroevolution potential modelsacceptedv2.02023-10-21 15:02:27 UTC952024-03-06 17:32:25 UTC920246264EricLindgrenDepartment of Physics, Chalmers University of Technology, Gothenburg 412 96, Sweden0000-0002-8549-6839MagnusRahmDepartment of Physics, Chalmers University of Technology, Gothenburg 412 96, Sweden0000-0002-6777-0371ErikFranssonDepartment of Physics, Chalmers University of Technology, Gothenburg 412 96, Sweden0000-0001-5262-3339FredrikErikssonDepartment of Physics, Chalmers University of Technology, Gothenburg 412 96, Sweden0000-0002-7945-5483NicklasÖsterbackaDepartment of Physics, Chalmers University of Technology, Gothenburg 412 96, Sweden0000-0002-6043-4607ZheyongFanCollege of Physical Science and Technology, Bohai University, Jinzhou 121013, P. R. China0000-0002-2253-8210PaulErhartDepartment of Physics, Chalmers University of Technology, Gothenburg 412 96, Sweden0000-0002-2516-606110.21105/joss.06264https://doi.org/10.5281/zenodo.10723374Python, C++, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.06264.pdfcondensed matter, machine learning, interatomic potentials, force fields, molecular dynamics, neuroevolution, neural networktag:joss.theoj.org,2005:Paper/48562023-12-15T17:52:44Z2023-12-18T20:30:09ZFlowerMD: Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamicsacceptedv1.0.02023-10-18 20:22:59 UTC922023-12-15 17:52:44 UTC820235989MarjanAlbooyehBoise State University, Boise, ID, United States of America0009-0001-9565-3076ChrisJonesBoise State University, Boise, ID, United States of America0000-0002-6196-5274RainierBarrettBoise State University, Boise, ID, United States of America0000-0002-5728-9074EricJankowskiBoise State University, Boise, ID, United States of America0000-0002-3267-141010.21105/joss.05989https://doi.org/10.5281/zenodo.10215501Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.05989.pdfmolecular simulation, materials science, molecular dynamics, polymers, HOOMD-bluetag:joss.theoj.org,2005:Paper/45052023-10-03T18:19:25Z2023-10-09T03:20:41ZTime-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculationsacceptedV1.0.02023-05-24 09:13:15 UTC902023-10-03 18:19:25 UTC820235570MaryamAziziInstitute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium0000-0001-9089-1043JanWilhelmInstitute of Theoretical Physics and Regensburg Center for Ultrafast Nanoscopy (RUN), University of Regensburg, D-93053 Regensburg, Germany0000-0001-8678-8246DorotheaGolzeFaculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany0000-0002-2196-9350MatteoGiantomassiInstitute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium0000-0002-7007-9813RamónL.Panadés-BarruetaFaculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany0000-0003-4239-0978FranciscoA.DelesmaDepartment of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, Finland0000-0001-6912-7745AlexanderBuccheriInstitut für Physik und Iris Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 2, 12489 Berlin, Germany0000-0001-5983-8631AndrisGulansDepartment of Physics, University of Latvia, Jelgavas iela 3, Riga, LV-1004 Latvia0000-0001-7304-1952PatrickRinkeDepartment of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, Finland0000-0003-1898-723XClaudiaDraxlInstitut für Physik und Iris Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 2, 12489 Berlin, Germany0000-0003-3523-6657XavierGonzeInstitute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium0000-0002-8377-682910.21105/joss.05570https://doi.org/10.5281/zenodo.8321618Fortran, Python, Chttps://joss.theoj.org/papers/10.21105/joss.05570.pdfFORTRAN, Low scaling GW calculations, Low scaling RPA calculations, Minimax approximationtag:joss.theoj.org,2005:Paper/45522023-10-03T17:53:40Z2023-10-04T00:00:38ZPurpleCaffeine: tracking of quantum programs and experimentsacceptedv0.2.02023-06-19 22:22:46 UTC902023-10-03 17:53:40 UTC820235673IskandarSitdikovIBM Quantum, T.J. Watson Research Center, Yorktown Heights, NY 10598, USA0000-0002-6809-8943MichaëlRollinShape-IT, France0000-0001-8619-8190AnsahMohammadKuriyodathSardar Vallabhbhai National Institute of Technology, Surat, India0009-0005-5517-5363LuisEduardo MartínezHérnandezNetcracker, Mexico0000-0003-0354-509210.21105/joss.05673https://doi.org/10.5281/zenodo.8357519Pythonhttps://joss.theoj.org/papers/10.21105/joss.05673.pdfquantum computing, qiskit, experiment trackingtag:joss.theoj.org,2005:Paper/43712023-09-12T14:28:53Z2023-09-13T00:01:17Zqujax: Simulating quantum circuits with JAXacceptedv0.3.42023-03-29 14:28:50 UTC892023-09-12 14:28:53 UTC820235504SamuelDuffieldQuantinuum0000-0002-8656-8734GabrielMatosQuantinuum, University of Leeds0000-0002-3373-0128MelfJohannsenQuantinuum10.21105/joss.05504https://doi.org/10.5281/zenodo.8268973Pythonhttps://joss.theoj.org/papers/10.21105/joss.05504.pdfJAX, quantum computationtag:joss.theoj.org,2005:Paper/41062023-07-15T20:38:04Z2023-07-17T14:50:26ZQuaCa: an open-source library for fast calculations of steady-state quantum frictionacceptedv1.0.02022-12-27 19:34:03 UTC872023-07-15 20:38:04 UTC820235160MartyOelschlägerMax-Born-Institut, 12489 Berlin, Germany, dida Datenschmiede GmbH, Hauptstraße 8, 10827 Berlin, Germany, Humboldt-Universität zu Berlin, Institut für Physik, 12489 Berlin, Germany0000-0002-0120-9733SimonHermannHumboldt-Universität zu Berlin, Institut für Physik, 12489 Berlin, GermanyChristophH.EgerlandHumboldt-Universität zu Berlin, Institut für Physik, 12489 Berlin, Germany0000-0002-1099-6433DanielReicheHumboldt-Universität zu Berlin, Institut für Physik, 12489 Berlin, Germany0000-0002-6788-979410.21105/joss.05160https://doi.org/10.5281/zenodo.8101845C++, Chttps://joss.theoj.org/papers/10.21105/joss.05160.pdffluctuation-induced phenomena, atom-surface interaction, quantum friction, Casimir frictiontag:joss.theoj.org,2005:Paper/36092023-06-28T15:48:02Z2023-06-29T00:01:31ZHallThruster.jl: a Julia package for 1D Hall thruster discharge simulationacceptedv0.1.02022-05-17 20:47:49 UTC862023-06-28 15:48:02 UTC820234672ThomasMarksPlasmadynamics and Electric Propulsion Laboratory, University of Michigan, Ann Arbor, USA0000-0003-3614-6127PaulSchedlerETH Zurich, Zurich, SwitzerlandBenjaminJornsPlasmadynamics and Electric Propulsion Laboratory, University of Michigan, Ann Arbor, USA0000-0001-9296-204410.21105/joss.04672https://doi.org/10.5281/zenodo.8066246Juliahttps://joss.theoj.org/papers/10.21105/joss.04672.pdfPlasma physics, Low temperature magnetized plasma, CFD, Hall Thruster, Electric Propulsiontag:joss.theoj.org,2005:Paper/43122023-05-24T13:46:22Z2023-05-25T00:01:32Zmsmhelper: A Python package for Markov state modeling of protein dynamicsacceptedv1.0.22023-03-16 11:47:12 UTC852023-05-24 13:46:22 UTC820235339DanielNagelBiomolecular Dynamics, Institute of Physics, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany0000-0002-2863-2646GerhardStockBiomolecular Dynamics, Institute of Physics, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany0000-0002-3302-304410.21105/joss.05339https://doi.org/10.5281/zenodo.7957966Pythonhttps://joss.theoj.org/papers/10.21105/joss.05339.pdfmarkov state model, protein dynamics, MD