[gmx-developers] looking for co-mentor for GSoC 2020: TNG format

Oliver Beckstein obeckste at asu.edu
Mon Mar 23 21:15:45 CET 2020

Hello Eric,
(Cross-post MDAnalysis developer list)

Thank you for the pointers (Eigen <https://eigen.tuxfamily.org/> etc), we’ll look into it, not only for TNG.


> On Mar 23, 2020, at 4:10 AM, Eric Irrgang <ericirrgang at gmail.com> wrote:
> Hello Extended TNG people,
> Whether or not you choose to use Eigen, directly, for data interchange, I would encourage you to consider compatibility with Eigen / mdspan / mdarray buffer layout (and descriptors) to allow zero-copy data interchange across library binaries and allow super-fast numpy compatibility, whether or not you get as far as the Python bindings in the current project.
> I expect to be working on data interchange for GROMACS at the beginning of May, and it would be great to be working towards a world of zero-copy data interchange between a TNG library, MDAnalysis and GROMACS.
> I would be happy to consult on efficiency, compatibility, or interoperability. In any case, I look forward to any results of this effort.
> Best,
> M. Eric Irrgang

Oliver Beckstein, DPhil * oliver.beckstein at asu.edu

Associate Professor of Physics
Arizona State University
Center for Biological Physics and Department of Physics
Tempe, AZ 85287-1504

Department of Physics: https://physics.asu.edu/content/oliver-beckstein
Center for Biological Physics: https://cbp.asu.edu/content/oliver-beckstein

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