v2.1.0

New feature:

• Model compression for se_3, se_r descriptors. Energy and tensor models (#1225 #1228 #1361 )
• Add init-frz-model support for se-t type descriptor (#1245)
• Added all activation functions for model compression. (#1283)
• Update guidelines for the number of threads (#1291)
• Enable mixed precision support for deepmd-kit (#1285 #1471 )
• Unify C++ errors and pass message to LAMMPS (#1326)
• Optimize DPTabulate._build_lower method (#1323)
• Calculate neighbor statistics from CLI (#1476)
• Add an interface to eval descriptors (#1483)

Enhancement:

• deprecate numb_test in the training script (#1249)
• Accelerate model compression (#1274)
• Use c++14 for TF 2.7 (#1275)
• Add a citation badge (#1280)
• Add embedding network dimension check of model compression (#1303)
• Provide an option to skip neighbor stat (#1313)
• Add an error message to compress/freeze (#1319)
• Redirect print_summary to LAMMPS log (#1324)
• Enable OpenMP for prod_force and prod_virial (#1360)
• Update issue templates (#1368)
• Bump LAMMPS version to stable_29Sep2021_update2 (#1279)
• Remove api_cc/include/custom_op.h (#1405)
• Introduce TensorFlow Profiler (#1414)
• Only test/eval fitting properties during training (#1416 #1419 )
• Remove the dependency on inputs from inputs_zero (#1417)
• Support recursive detection for the systems of model_devi (#1424)
• Enable TF remapper optimizer (#1418)
• Dynamically load op library in C++ interface (#1384)
• Dplr doc and examples (#1458)
• Bump the Python version to 3.10 (#1465)
• Do some small optimization to ops (avoid concat or add in loops. Instead, append tensors to a list, and concat or accumulate_n after loops) (#943)
• Optimizations related to data statistics
  • Skip data_stat in init_from_model and restart mode (#1463)
  • Assign energy shift stats if atomic energies are assigned (#1477)
  • Recover input stats from frozen models (#1482)
• Test: move loading graphs to setUpClass to accelerate tests (#1484)
• Run test_python in the pre-built container (#1487)

Bug fixings:

• Update and fix typos in doc (#1238 #1239 #1328 #1300 #1445 #1490 #1497 #1504 #1503 #1514 )
• Fix compress training bug within the dp train --init-frz-model interface (#1233)
• Fix Python bugs of loc_frame descriptor (#1253)
• Fix bug of loc_frame descriptor when using lammps (#1255)
• Fix single precision error (#1212)
• Fix the np.frombuffer in dp transfer (#1246)
• Fix SyntaxWarning in graph.py (#1278)
• Change googletest from master to main (#1292)
• update_deepmd_input when compress (#1297 #1301 )
• Add importlib_metadata as dependency (#1308)
• Fix bugs about parameters of memset (#1302)
• Fix model compression bug when fparam or aparam is not zero (#1306)
• Add space between words in messages (#1312)
• Do not print virial error with nopbc data (#1314)
• Fix test errors with TensorFlow 2.7 (#1315)
• Fix bug of hip model compression (#1325)
• Prevents rcut_smth larger than rcut (#1354)
• Fix cell and virial transpose bug in dp_ipi (#1353)
• Fix bug in DipoleFittingSeA: (#1363)
• Fix cxx standard for LAMMPS (#1379)
• Explicitly set neighbor request to full in compute deeptensor/atom to fix bug #1381 (#1382)
• Fix NameError (#1385)
• Fix network precision under specific situation (#1391 #1394 )
• Initialize input virial vector to zero (#1397)
• Make OpenMP an optional dependency (#1498)
• Fix nvcc warning when using cuda-11.x toolkit (#1401)
• Add UT for se_3 type descriptor (#1404)
• Fix github git url (#1409)
• Fix gelu grad multi definitions error (#1406)
• Fix cast_precision breaking docstring (#1437)
• Add image link of ROCm version. (#1432)
• Pass integer zero to memset (#1499)

Manual (PDF·Epub)