tag:joss.theoj.org,2005:/papers/tagged/computer%20scienceJournal of Open Source Software2023-10-08T07:45:43ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/40712023-10-08T07:45:43Z2023-10-09T09:21:20Zbrains-py, A framework to support research on energy-efficient unconventional hardware for machine learningaccepted1.0.22022-12-04 18:53:21 UTC902023-10-08 07:45:43 UTC820235573UnaiAlegre-IbarraMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, Netherlands0000-0001-5957-7945Hans-ChristianRuizEulerMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsHumaidA.MollahMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsBozhidarP.PetrovMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsSrikumarS.SastryMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsMarcusN.BoonMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsMichelP.de JongMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsMohamadrezaZolfagharinejadMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsFlorentinaM. j.UitzetterMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsBramvan de VenMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsAntónioJ. Sousade AlmeidaMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsSachinKingeMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsWilfredG.van der WielAdvanced Tech., Materials Engineering Div., Toyota Motor Europe, Belgium10.21105/joss.05573https://doi.org/10.5281/zenodo.8410268Pythonhttps://joss.theoj.org/papers/10.21105/joss.05573.pdfDopant network processing units (DNPUs), Material Learning, Machine Learning Hardware design, Efficient Computing, Materials Sciencetag:joss.theoj.org,2005:Paper/39752023-10-01T20:29:44Z2023-10-02T00:01:35ZThe Generalized Green's function Cluster Expansion: A Python package for simulating polaronsacceptedv0.1.12022-10-21 21:41:08 UTC902023-10-01 20:29:44 UTC820235115MatthewR.CarboneComputational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, USA0000-0002-5181-9513StepanFomichevDepartment of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada, Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, V6T 1Z4 Canada0000-0002-1622-9382AndrewJ.MillisDepartment of Physics, Columbia University, New York, New York 10027, USA, Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA0000-0001-9413-6344MonaBerciuDepartment of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada, Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, V6T 1Z4 Canada0000-0002-6736-1893DavidR.ReichmanDepartment of Chemistry, Columbia University, New York, New York 10027, USA0000-0002-5265-5637JohnSousDepartment of Physics, Stanford University, Stanford, California 93405, USA, Geballe Laboratory for Advanced Materials, Stanford University, Stanford, California 94305, USA0000-0002-9994-578910.21105/joss.05115https://doi.org/10.5281/zenodo.8352947Pythonhttps://joss.theoj.org/papers/10.21105/joss.05115.pdfcomputational quantum physics, condensed matter physics, materials sciencetag:joss.theoj.org,2005:Paper/41032023-08-14T18:55:46Z2023-08-23T14:25:01ZSciris: Simplifying scientific software in Pythonaccepted2.1.02022-12-24 17:36:09 UTC882023-08-14 18:55:46 UTC820235076CliffC.KerrInstitute for Disease Modeling, Global Health Division, Bill \& Melinda Gates Foundation, Seattle, USA, School of Physics, University of Sydney, Sydney, Australia0000-0003-2517-2354PaulaSanz-LeonInstitute for Disease Modeling, Global Health Division, Bill \& Melinda Gates Foundation, Seattle, USA0000-0002-1545-6380RomeshG.AbeysuriyaInstitute for Disease Modeling, Global Health Division, Bill \& Melinda Gates Foundation, Seattle, USA, Burnet Institute, Melbourne, Australia0000-0002-9618-6457GeorgeL.ChadderdonBurnet Institute, Melbourne, Australia, CAE USA, Tampa, USA0000-0002-3034-2330Vlad-ŞtefanHarbuzSaffron Software, Bucharest, RomaniaParhamSaidiSaffron Software, Bucharest, RomaniaMaria del MarQuirogaBurnet Institute, Melbourne, Australia, Melbourne Data Analytics Platform, The University of Melbourne, Melbourne, Australia0000-0002-8943-2808RowanMartin-HughesBurnet Institute, Melbourne, Australia0000-0002-3724-2412SherrieL.KellyBurnet Institute, Melbourne, Australia0000-0002-6232-5586JamieA.CohenInstitute for Disease Modeling, Global Health Division, Bill \& Melinda Gates Foundation, Seattle, USA0000-0002-8479-1860RobynM.StuartInstitute for Disease Modeling, Global Health Division, Bill \& Melinda Gates Foundation, Seattle, USA, Department of Mathematical Sciences, University of Copenhagen, Copenhagen, Denmark0000-0001-6867-9265AnnaNachesaGoogle, Zürich, Switzerland10.21105/joss.05076https://doi.org/10.5281/zenodo.8245253Pythonhttps://joss.theoj.org/papers/10.21105/joss.05076.pdfpython, scientific software development, computational science, numerical utilities, containers, plottingtag:joss.theoj.org,2005:Paper/39682023-07-29T09:43:49Z2023-07-30T15:43:15ZLightshow: a Python package for generating computational x-ray absorption spectroscopy input filesacceptedv0.0.142022-10-18 01:07:43 UTC872023-07-29 09:43:49 UTC820235182MatthewR.CarboneComputational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0002-5181-9513FanchenMengCenter for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0001-9869-9005ChristianVorwerkPritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, United States0000-0002-2516-9553BenediktMaurerPhysics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, D-12489 Berlin, Germany0000-0001-9152-7390FabianPeschelPhysics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, D-12489 Berlin, Germany0000-0003-0619-6713XiaohuiQuCenter for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0001-5651-8405EliStavitskiNational Synchrotron Light Source II, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0002-3337-2930ClaudiaDraxlPhysics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, D-12489 Berlin, Germany0000-0003-3523-6657JohnVinsonMaterial Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States0000-0002-7619-7060DeyuLuCenter for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0003-4351-608510.21105/joss.05182https://doi.org/10.5281/zenodo.8118592Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.05182.pdfcomputational spectroscopy, condensed matter physics, materials sciencetag:joss.theoj.org,2005:Paper/41072023-05-23T13:19:07Z2023-05-24T00:01:06Zspgrep: On-the-fly generator of space-group irreducible representationsacceptedv0.3.22022-12-28 05:10:18 UTC852023-05-23 13:19:07 UTC820235269KoheiShinoharaDepartment of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto, Japan0000-0002-5907-2549AtsushiTogoResearch and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki, Japan, Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto, Japan0000-0001-8393-9766IsaoTanakaDepartment of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto, Japan, Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto, Japan, Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan0000-0002-4616-118X10.21105/joss.05269https://doi.org/10.5281/zenodo.7946899Pythonhttps://joss.theoj.org/papers/10.21105/joss.05269.pdfcomputational materials science, crystallography, group theory, representation theory, irreducible representationtag:joss.theoj.org,2005:Paper/35202022-09-29T19:24:38Z2022-10-11T07:33:56Zsmol: A Python package for cluster expansions and beyondacceptedv0.0.12022-04-27 17:23:30 UTC772022-09-29 19:24:38 UTC720224504LuisBarroso-LuqueDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0002-6453-9545JuliaH.YangDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0002-5713-2288FengyuXieDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0002-1169-1690TinaChenDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0003-0254-8339RonaldL.KamDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USAZinabJadidiDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USAPeichenZhongDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0003-1921-1628GerbrandCederDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0001-9275-360510.21105/joss.04504https://doi.org/10.5281/zenodo.7115050Python, Cythonhttps://joss.theoj.org/papers/10.21105/joss.04504.pdfcomputational materials science, lattice models, cluster expansion method, Monte Carlotag:joss.theoj.org,2005:Paper/36772022-09-23T14:44:23Z2022-09-26T12:03:03Zsolid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQSaccepted3.1.12022-06-24 14:30:46 UTC772022-09-23 14:44:23 UTC720224623MaximilianE.MerkelMaterials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland0000-0003-2589-9625AlbertoCartaMaterials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland0000-0003-0705-0281SophieBeckCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA0000-0002-9336-6065AlexanderHampelCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA0000-0003-1041-861410.21105/joss.04623https://doi.org/10.5281/zenodo.7105085PHPhttps://joss.theoj.org/papers/10.21105/joss.04623.pdfPython, electronic structure theory, solid-state, computational materials science, correlated electrons, dynamical mean-field theorytag:joss.theoj.org,2005:Paper/30182022-04-18T11:51:59Z2022-04-19T00:00:55Zepyc: Computational experiment management in Pythonaccepted1.5.12021-09-06 15:59:33 UTC722022-04-18 11:51:59 UTC720223764SimonDobsonSchool of Computer Science, University of St Andrews, Scotland UK0000-0001-9633-210310.21105/joss.03764https://doi.org/10.5281/zenodo.6460760Pythonhttps://joss.theoj.org/papers/10.21105/joss.03764.pdfcomputational science, cluster computing, high-performance computing, automation, experimental designtag:joss.theoj.org,2005:Paper/23732021-04-15T16:28:08Z2021-04-16T00:03:06Zkallisto: A command-line interface to simplify computational modelling and the generation of atomic featuresacceptedv1.0.12021-02-05 11:38:42 UTC602021-04-15 16:28:08 UTC620213050EikeCaldeweyherData Science and Modelling, Pharmaceutical Science, R&D, AstraZeneca, Gothenburg, Sweden0000-0002-3985-595X10.21105/joss.03050https://doi.org/10.5281/zenodo.4692147Pythonhttps://joss.theoj.org/papers/10.21105/joss.03050.pdfPoetry, Atomic Features, Machine Learning, Computational Chemistry, Pharmaceutical Sciencetag:joss.theoj.org,2005:Paper/20602021-01-07T22:06:36Z2021-12-27T17:54:04ZGIMS: Graphical Interface for Materials Simulationsaccepted1.0.02020-10-06 15:26:57 UTC572021-01-07 22:06:36 UTC620212767SebastianKokottThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0003-1066-6909IkerHurtadoThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0003-3805-4912ChristianVorwerkInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-2516-9553ClaudiaDraxlInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-3523-6657VolkerBlumDepartment of Mechanical Engineering and Materials Science, Duke University, Durham, NC, United States of America0000-0001-8660-7230MatthiasSchefflerThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0002-1280-987310.21105/joss.02767https://doi.org/10.5281/zenodo.4386436Python, JavaScripthttps://joss.theoj.org/papers/10.21105/joss.02767.pdfComputational Materials Science, Electronic Structure Theory, Density Functional Theory