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GPUMD-v3.3
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@brucefan1983 brucefan1983 released this 17 May 07:24
· 1566 commits to master since this release
v3.3
e036861
    1. Fixed a bug related to the ZBL part of NEP for small box simulations.
    1. Fixed a bug related to momentum correction for systems with non-uniform particle masses. See PR #172
    1. Added a new Langevin thermostat. See PR #173
    1. Changed the grammars of the neighbor keyword.
    1. Added a change_box keyword. See PR #174
    1. Improved the random numbers as used in the Langevin and BDP thermostats. See PR #191 and PR #192
    1. Finished NEP3 (4-body and 5-body descriptors, linear combination of radial basis functions).
    1. Added many examples as used in the NEP3 paper (https://arxiv.org/abs/2205.10046).
    1. Added a standalone C++ code for NEP (used in PyNEP: https://github.com/bigd4/PyNEP).
    1. Fixed a bug related to neighbor list updating (might occur when a box thickness is slightly smaller than an integer multiple of the neighbor list cutoff). See PR #190
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