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From: | Jean-Noël Grad |
Subject: | Future of Wang-Landau support in ESPResSo |
Date: | Tue, 8 Jun 2021 13:28:15 +0200 |
User-agent: | Mozilla/5.0 (X11; Linux i686; rv:68.0) Gecko/20100101 Thunderbird/68.12.0 |
Dear ESPResSo users,For the next ESPResSo release (version 4.2.0), the ESPResSo core team is planning to remove the Wang-Landau reaction ensemble method.
The current Wang-Landau implementation is tightly coupled to the other reaction methods in the C++ core. This accidental complexity slows down the development and improvement of the other reaction methods.
Rewriting the Wang-Landau method to improve modularity would be a significant project for us, the core team. As far as we know, this reaction method is not actively used by the community. If anyone has concrete plans with the Wang-Landau algorithm, please let us know.
Best regards, Jean-Noël Grad
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