MDAnalysis 2.0 and beyond: fast and interoperable, community driven simulation analysis
Fiona B. Naughton, Irfan Alibay, Jonathan Barnoud, Estefania Barreto-Ojeda, Oliver Beckstein, Cédric Bouysset, Orion Cohen, Richard Gowers, Hugo MacDermott-Opeskin, Micaela Matta, Manuel N. Melo, Tyler Reddy, Lily Wang, Yuxuan Zhuang
Topics & Concepts
Computer scienceInteroperabilityPython (programming language)WorkflowVariety (cybernetics)Scope (computer science)Scripting languageData scienceComputational scienceSoftware engineeringWorld Wide WebProgramming languageArtificial intelligenceDatabaseMachine Learning in Materials ScienceMass Spectrometry Techniques and ApplicationsScientific Computing and Data Management