[gmx-developers] Gromacs python api
Alexey Shvetsov
alexxy at omrb.pnpi.spb.ru
Sun Oct 12 12:06:51 CEST 2014
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
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