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GPUMD-v3.7
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@brucefan1983 brucefan1983 released this 31 Mar 14:33
· 939 commits to master since this release
v3.7
4eb3817
  • Bugfix:
    • fixed a bug for the plumed interface #395
    • fixed some bugs for the prediction mode in nep.in. #391 #366
  • Enhancement
    • Changed the default of basis_size from 8 8 to 12 12 #402
    • Documented the plumed interface #394
    • Sped up NEP training with fullbatch #388
    • Improved the virial_train.out and virial_test.out file format: they have 12 instead of 2 columns now. #399
    • Warned for too small energy values in the training/test data sets #378
  • New features:
    • added an active-learning scheme for NEP training #396
    • Added an option to speed up MD simulations with NEP using tabulated radial functions #392
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