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GPUMD-v2.5.1
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@brucefan1983 brucefan1983 released this 18 Sep 20:26
· 3085 commits to master since this release
v2.5.1
d548706

Major changes compared to GPUMD-v2.5:

  • Created Jupyter notebooks (with Python 3) as the new tutorials. The thermo package is used.
  • Fixed a bug related to the ensemble npt_ber command. The bug will affect simulations where the z direction is periodic and not deformed and at the same time the target pressures for the z and x directions are different. The reason is that the unfix code will control the box size in the z direction according to the target pressure in the x direction.
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