[gmx-developers] Question for those contributing matrix / array operations and types

[Eric Irrgang]

Hi Devs,

I have thought for a while that a lot of GROMACS matrix and vectorized
data/math would be simpler, faster, better documented, and more portable if
it were based on Eigen http://eigen.tuxfamily.org/index.php but I can't
find a reference to it in the last [six years](
https://redmine.gromacs.org/issues/1017#note-10) and various contributors
on this list have been spending effort on related issues.

I don't know whether Eigen has been ruled out or whether it just doesn't
meet the needs of the developers. Could you please share your thoughts,
experiences, or reasons for not using Eigen?

I am asking from the two perspectives of (1) no-copy data interchange
across the GROMACS API boundary, and (2) simplifying and normalizing
arithmetic code for GROMACS and GROMACS-adjacent software (i.e. if I want
to help people write code that interoperates cleanly with Eigen and
GROMACS, what level of integration is appropriate?).

Relevant Redmine issues:
https://redmine.gromacs.org/issues/1017
https://redmine.gromacs.org/issues/2035
https://redmine.gromacs.org/issues/2281
https://redmine.gromacs.org/issues/2834
https://redmine.gromacs.org/issues/2976
https://redmine.gromacs.org/issues/2993

Also relevant: https://www.mozilla.org/en-US/MPL/2.0/FAQ/

Thank you for your perspective,
Eric
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