MDAnalysis: Faster, extensible molecular analysis for reproducible science

MDAnalysis: Faster, extensible molecular analysis for reproducible science MDAnalysis: Faster, extensible molecular analysis for reproducible science Arizona State University Statement of Work The Postdoctoral Associate (PDA) will work on Area 2: Broadening our user and developer base by separating non-core modules into MDAKits as described in the proposal. The PDA will lead the effort to support external developers to port their code to the MDAKits framework by consulting external collaborators, reviewing code. The PDA will design and produce educational and training materials: The technical documentation in restructured text format that describes how to port existing code to the MDAKit framework. A written tutorial (restructured text and Jupyter notebooks) that shows the process for appropriately chosen examples. A recorded video tutorial walking through the written tutorial. The PDA will also support other MDAnalysis developer through consultations and code reviews as necessary. She/he is expected to be fully involved in the MDAnalysis project, including discussions on mailing lists and other channels such as the MDAnalysis Discord server and virtual developer meetings. The PDA will lead the organization of three online workshops for developers to teach and disseminate the new MDAKit framework. The PDA will lead the development of two thematic MDAKits that combine analysis functionality for related questions. This task will require the porting and integration of existing Python code and the development of new Python code (and possible Cython/C/C++ code). The PDA will also port existing Python analysis code to new MDAKits. This task includes writing of tests in the pytest framework, responding to code review, and writing short methods/code papers for the Journal of Open Software Science (JOSS).