[gmx-developers] Gromacs python api

[Alexey Shvetsov]

Hi all!

One of my students currently working on implementation of python (sip 
based) api for gromacs analysis framework.
Some initial implementation lives here [1].

In its current state it implements trajectoryanalysis module (example of 
usage in python [2]. Current setup can be build separately from main 
gromacs repo, however i think that it will be good to merge it in master 
branch in future.

Are there some policy or suggestions about python bindings organization 
(code structure, in what dir py bindings should be placed, may be some 
coding style suggestions)?


[1] 
http://biod.pnpi.spb.ru/gitweb/?p=alexxy/gromacs.git;a=shortlog;h=refs/heads/pygromacs
[2] 
http://biod.pnpi.spb.ru/gitweb/?p=alexxy/gromacs.git;a=blob;f=src/pygromacs/test.py;h=5c01936423f86ae9f99eaf3117adcfb8486eb1b2;hb=07e8a2a25ab5a62f63af77fe0dd1405cd41ee5ce
-- 
Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru