v2.1.1

Caution

Known critical issues in this version

• Incorrect forces on CPUs when rcut * 2 > box size.
• Incorrect results from se_e3 compressed model.

See #2866 for more information.

New features:

• support type_one_side along with exclude_types (#1423)
• support adjust sel of frozen models (#1573 #1574 )
• support dp convert-from 1.1 (#1587)
• support dp convert-from 1.0 (#1597)
• add atom energy bias to type embedding energy (#1592 #1606 )
• add another way to load LAMMPS plugins (#1604)

Enhancement:

• add the deepmodeling banner to doc (#1529)
• bump default LAMMPS version to stable_29Sep2021_update3 (#1596)
• compile CUDA code for all archs (#1595 #1598 )
• follow API changes from latest LAMMPS (#1601)
• add kspace pppm/dplr to lmp plugin library (#1603)
• add a graph optimizer to parallelize prod_force_a_cpu (#1429 #1638 )
• refactor init_variable and support type embedding (#1610)
• optimize dplr data modifier (#1615)
• add system names to model devi header (#1618)
• add tips for easy installation (#1634)
• add the order of box.raw in data-conv.md (#1635)

Bug fixings:

• fix the name of deeptensor/atom and dplr plugin (#1548)
• fix macos library name (#1566)
• fix model compression bug of nan output (#1575)
• fix lammps plugin creator pointer (#1602)
• fix the bug introduced by lammps PR #2481 (#1605)
• update compress cli input file (#1633)
• correct the forward communication at ik differentiation mode in pppm_dplr (#1637)
• Fix compilation error and bug in UT in the ROCm environment (#1628)