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v2.0.2

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@amcadmus amcadmus released this 29 Sep 08:54
· 2374 commits to master since this release
5a84796

New features:

  • support the plugin for GROMACS (#1160 #1169 )
  • support the init-frz-model option for se_r and se_t (#1144)
  • support data in hdf5 format (#1163)
  • automatic batch size for the inference of DP (#1165 #1154 #1173 )
  • Allow to scale LR in parallel training in different ways. (#1167)

Enhancement for developers:

Bug fixings:

  • explicitly set lammps' neighbor request to full to fix bug #1109
  • Add init-frz-model command support to the frozen model generated by this command (#1137)
  • Add error message for repeated model compression (#1136)
  • doc related improvements and bug fixings (#1141 #1131 #1147 #1156 #1153 #1171 )
  • Fix freezing error on checkpoint from parallel training. (#1166)