[gmx-developers] Gromacs API development and example scripts

[Eric Irrgang]

Hello again,

Thank you all for the gmxapi feedback online and offline. We are
finishing up the prototyping for the planned functionality illustrated
in the use case scripts at https://github.com/kassonlab/gmxapi-scripts
and as described in
https://redmine.gromacs.org/projects/gromacs/repository/revisions/master/entry/python_packaging/roadmap.rst
and in subtasks of https://redmine.gromacs.org/issues/2045

The syntax and basic user interface of the Python package for GROMACS
2020 will have to be fairly final by the end of this month, so please
let us know before the dev telco next week if you have any questions
or concerns.
There are issues linked from the above Redmine, there is the GitHub
issue tracking system, or you can email me or issues at gmxapi.org.

I will post an update when the complete prototype is available in a
branch on GitHub, but changes will be staged through Gerrit with the
'gmxapi' topic:
https://gerrit.gromacs.org/q/status:open+topic:gmxapi

Thanks!

On Wed, Jan 30, 2019 at 4:04 PM Peter Kasson <kasson at virginia.edu> wrote:
>
> Hi everyone,
>   We are working on the next round of features for gmxapi, the high-level Gromacs API with Python bindings.  We have written a set of python scripts that demonstrate our planned functionality.  There are a few syntax issues being ironed out, but we thought this would be a good time to share them with the community.  If there are a) things that are obviously stupid, b) missing functionality that would be particularly important for a big fraction of the community, or c) things we're planning that you're super excited about, please let us know!
>
> Code at:
> https://github.com/kassonlab/gmxapi-scripts
>
> Disclaimer 1: These are primarily demonstration scripts, not design docs or user docs.
>
> Disclaimer 2:  We are taking an incremental approach to API functionality.  We're trying to do a few things well and then expand the scope of things we do.  But we want those few things to cover as many use cases as we can...
>
> Best,
> --Peter Kasson
>
> ----------------------------------------------------------------------
> Peter Kasson, MD, PhD
> Associate Professor
> Departments of Molecular Physiology and Biological Physics
> and of Biomedical Engineering
> University of Virginia
> and
> Department of Cell and Molecular Biology, Uppsala University
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