Weekly Progress of DP-GEN 20221003

[HuangJiameng]

What's new

• args: add init_bulk_jdata_arginfo and init_surf_jdata_arginfo #936
  The documents on parameters of init_bulk and init_surf are updated.
  Check out
  https://docs.deepmodeling.com/projects/dpgen/en/devel/init/init-bulk-mdata.html
  https://docs.deepmodeling.com/projects/dpgen/en/devel/init/init-surf-mdata.html
  to learn more.
• strict check simplify jdata #951
  Strict check on simplify parameters is turned on. If you get ArgumentKeyError in the future versions, please check your param.json carefully according to the document.
• remove _link_fp_vasp_pp from make_fp_gaussian #971

Issue

• how to set fp for gaussian in param.json #970
  Fixed in remove _link_fp_vasp_pp from make_fp_gaussian #971

Discussion

• something erro with submission about pbs #914
• command "model_devi_activation_func" problem #941
• ValueError: Cannot feed value of shape (3,) for Tensor d_sea_t_natoms:0, which has shape (4,) #978
• Module not found error #976
• No test_err in lcurve.out for dpgen-train. #980

Dependency

Dpdata v0.2.10 release

Check out https://github.com/deepmodeling/dpdata/releases/tag/0.2.10 to learn more about DeePMD-kit v2.1.5.

Issue

• [BUG] LabeledSystem from OUTCAR not working bug
  Will be solved by fix #359: reading atom names from POTCAR lines in OUTCAR
  Thanks for your contribution~ @hoba87