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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 
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:

Please let us know what you think.

Regards, Rudolf

Dr. Rudolf Weeber
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Phone: +49(0)711/685-67717

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