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Discussion on upcoming interface changes


From: Rudolf Weeber
Subject: Discussion on upcoming interface changes
Date: Thu, 25 Nov 2021 15:33:46 +0100

Dear colleagues,

we are planning two changes to Espresso, which will result in interface changes:


1. Accessing particles by their id, in order to remove ambiguities concerning 
system.part[]
2. Bonds will be stored on all involved particles, rather than just one of 
them. This reflects the fact that pair bonds are symmetic and it allows us to 
avoid a communication step in parallel simulations. 

The proposals are here:
Particle access: https://github.com/espressomd/espresso/issues/4389
Bonds: https://github.com/espressomd/espresso/issues/4390

Please let us know what you think.

Regards, Rudolf

-- 
Dr. Rudolf Weeber
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: weeber@icp.uni-stuttgart.de
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber




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