Weekly Progress of DeePMD-kit 20220926

[HuangJiameng]

What's new

DeePMD-kit v2.1.5 release

Highlights !

Attention based model DPA-1 (#1866 #1886 #1923 #1943)

Enhancements

• remove white space from train_attr/training_script #1870
• replace FastGFile with GFile #1874

Bug fixings

• support initilize parameters from a fitting with suffix #1885
• fix DeprecationWarning of imp #1896
  Check out https://github.com/deepmodeling/deepmd-kit/releases/tag/v2.1.5 to learn more about DeePMD-kit v2.1.5.

Issue

• [BUG] models converted from v0.12 failed to run LAMMPS #1934
• [BUG] Sum of sys_probs not equal to 1.0 #1917
• gradient registry has no entry for: Gelu #1913

Discussion

• Is it possible to use DP-ZBL architecture in deepmd-kit ? #1932
• Bfloat16 #1933
• Inference with C++ interface under OpenMP #1924
• How to reduce the RMSE in energy without losing accuracy in force #1929
• Could the results of MD with enhanced sampling be used as training data for DEEPMD #1940
• DeePMD incompatible with atom_style bond in LAMMPS? #1937
• Inference #1822
• Drastically off from the expected value in LAMMPS #1939
• DP+LAMMPS Precision #1944
• --restart run with a new learning rate? #1703