Weekly Progress of DP-GEN 20220801

[HuangJiameng]

What's new

• args: PR args: add entire training parameters #829
• test: PR test: using assertEqual to compare two value in test_vasp.py #828
  for issue [BUG] the incorrect using of assertTrue() in tests/auto_test/test_vasp.py #826
• fix bug: PR set type_map for MultiSystems in model_devi step for simplify #825

Issues

#826 [BUG] the incorrect use of assertTrue() in tests/auto_test/test_vasp.py

Bug fixed. See PR #828

#827 [BUG] inconsistent type of the value of 'stress' in outcar_dict['data']['stress']

kevinwenminion explained why the code is designed in this way. It's not a bug indeed.

Discussion

#824 Have three questions about model_devi section

The main part of discussion is around how to fix the bottom layer during the model_devi section. One can insert some code in dpgen/generator/run.py to solve this problem. Check out #824 to learn more about it.

Dependency

#dpdata PR#332 add the support for abacus/relax