Weekly Progress of DeePMD-kit 20221017

[HuangJiameng]

What's new

• add unittests for LAMMPS pair deepmd #1977
• replace : by ; from LD_LIBRARY_PATH in cmake #1982
• lmp: throw errors when 6-element atomic virial requested #1983
• use float constants and functions in float functions #1647
• CVE-2007-4559 Patch #1984
• use float/double constants for spline5_switch #1985
• remove duplicated convert_13_to_21 #1986
• c++: add clang tests and fix clang errors #1992
• resolve macos clang errors #1993

Issue

• Error in linking dynamic library when compiling ABACUS with DeePMD-kit C++ interface #1979
• [BUG] Using Deepmd's ROCM official docker, there is a problem with training on the rocm machine #1998

Discussion

• Trouble using dp converted model #1981
• The order of element #1987
• I'm trying to understand the meaning of batch_size, n_batches, and probability #1989
• Definition of ASE stress vs deepmd virial #1991
• Energy error increase a lot when add force label #1996
• Thermalisation period in training MD data #1997
• Does deepmd have support ROCM GPU (MI series chip) version? #1999