Weekly Progress of DP-GEN 20220808

[HuangJiameng]

What's new

• New Feature
  Support several CALYPSO run in different pressure in one iteration #814
• args & docs:
  add missing training parameters #770
  arguments in dpgen.generator.arginfo.training_args are added by @njzjz
  add entire arguments of gaussian style  #830
  args: remove duplicated argument #839
• Test:
  test: update abacus input parameters for test_make_fp.py #836
  check examples #821
• Fix bug:
  fix deprecated bare pair_coeff #831
  autotest: delete the redundant print in test_vasp.py #835
  fix bug of not finding fp_params #842
  Update the type of fp_aniso_kspacing as List of float #843
  document: add the information of ABACUS in arginfo.fp_style_variant_type_args #845
  Fix a bug in run_abacus_md and delete redundant line about gamma_only. #850
• Refractor
  refactor: delete relax_kspacing and md_kspacing in abacus init step #848

Issues

Some old issues are checked and closed this week. Unresolved issues will be dealt with, and more will be reviewed.

Discussion

#505 FileNotFoundError: [Errno 2] No such file or directory: '.../01.model_devi/graph.001.pb'

If you find this error occurs, please check your initial data. Your model will not be generated if the initial data is incorrect. It may not be attributed to the param.json.

Dependency

dpdata

dpdata v0.2.8 release

New features:

• add gaussian input format and driver (#314)
• add correction method to MultiSystems (#315)
• add stat module to compute MAE and RMSE (#316 #330 )
• add the support for abacus/relax (#332)

Enhancements:

• drop conda in the test workflow (#313)
• add dpdata cli docs (#317)
• improve accuracy of sqm input coordinates (#325)
• ouput position difference if cp.pos is inconsistent with cp.cel (#327)
• add UT for to_system for abacus interface (#334)

Bug fixings:

• Fix virial of cp2k (#324)
• update input parameters in abacus.scf UT to be compatible with abacus >= 2.2 (#335)
• Check out https://github.com/deepmodeling/dpdata/releases/tag/0.2.8 to learn more about dpdata v0.2.8.

dpdispatcher

PR#210 Add a GitHub action for building docker image and pushing to Docker Hub