v2.1.2

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:

• supports dp convert-from 0.12 (#1685)
• add enable_atom_ener_coeff option for energy loss (#1743)

Enhancements:

• change default NN precision from float64 to default (#1644)
• update TF installation doc (#1652)
• migrate test_cc from conda to docker (#1650)
• use float constants and functions in float functions (#1647)
• convert tabulate data from np.ndarray to tf.Tensor (#1657)
• reset the graph before freezing the compressed model (#1658)
• add free_energy to ase calculator (#1667)
• rewrite data doc (#1668)
• migrate sphinx mathjax from jsdelivr to cdnjs (#1669)
• Documentation improvements (#1673)
• doc: add information abotu supported versions of dependencies (#1683)
• doc: add Interfaces out of DeePMD-kit (#1691)
• optimize format_nlist_i_cpu (#1717)
• use net-wise tabulate range (#1665)
• implement parallelism for neighbor stat (#1624)
• render equations in markdown files (#1721)
• update the latest state of easy installation (#1726)
• throw warning in C++ if env is not set (#1728)
• in model_devi, assumes nopbc if box is set to None (#1704)
• add Loss abstract class (#1733)
• prevent from linking TF lib when determining TF version (#1734)
• Automatically label new pull requests based on the paths of files being changed (#1738)
• replace GPU 1./sqrt with rsqrt (#1741)
• add DPRc docs (#1750)
• docs: switch to dargs directive (#1753)
• docs: fix emoji in PDF (#1754)
• add a script to build TF C++ library from source (#1755)
• add auto cli docs (#1751)
• search TF from user site-packages (#1764)
• build_tf.py: expose CC and CXX env to bazel (#1766)
• docs: add links to parameter keys (#1767)
• add argument tests to check examples (#1770)
• reduce training steps in tests (#1771)
• deprecated docstring_parameter; use sphinx rst_epilog instead (#1783)
• remove run_doxygen from sphinx conf.py (#1785)
• bump LAMMPS version to stable_23Jun2022 (#1779)

Bug fixings:

• fix variable declaration error (#1651)
• fix bug of aparam size, should be nlocal_real (#1664)
• fix rcut in hybrid model compression (#1663)
• provide valid_data the same type_map as train_data (#1677)
• deepmodeling.org -> deepmodeling.com (#1678)
• fix compress training (#1680)
• fix bug of model compression training with se_e2_r type descriptor (#1686)
• fix typos in doc (#1687)
• fix grappler compilation error with TF 1.15 ~ 2.6 (#1697)
• set default fparam and aparam stat and recover from graph (#1695)
• fix git permission issue (#1716)
• fix tf_cxx_abi in TF 2.9 (#1723)
• correct type behavior when atomic energy is requested (#1727)
• prevent explicit slash in the path (#1713)
• avoid static CUDA linking (#1731)
• fix finding TF 2.9 ABI (#1736)
• using int64 within the memory allocation operations (#1737)
• fix typos in docs and docstrings (#1752)
• set a proper std when there is no atoms in the data (#1765)
• bump manylinux image to 2014 (#1780)
• add init.py to deepmd/train/ (#1784)
• docs: fix arg reference (#1786)