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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
Universität 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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