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[Parameters] Why are there tow "type_map" items in param.json?

Open tuoping opened this issue 2 years ago • 1 comments

Summary

There are two items of type_map = ["C", "H"] in the param.json of the most recent example.

{
  **"type_map": ["H", "C", "N", "O", "F", "S", "Cl"],** 
  "mass_map": [2, 12, 14, 16, 17, 32, 35],
  "init_data_prefix": "/path/to/init/data",
  "init_data_sys": ["data.init"],
  "init_multi_systems": true,
  "sys_configs_prefix": "/path/to/model/devi/data",
  "sys_configs": [
  ],
  "sys_charges": [
  ],
  "sys_format": "gromacs/gro",
  "numb_models": 4,
  "train_param": "input.json",
  "default_training_param": {
    "model": {
      **"type_map": ["H", "C", "N", "O", "F", "S", "Cl"],** 
      "descriptor": {
      },
      "fitting_net": {
      }
    },
    "learning_rate": {
    },
    "loss": {
    },
    "training": {
    }
  }
...
}

Can they be shared ?

Detailed Description

Further Information, Files, and Links

tuoping avatar Sep 14 '21 01:09 tuoping

They should be the same and both are required....I'll fix them and make a pr

Ericwang6 avatar Sep 24 '21 16:09 Ericwang6

The first type_map is the one that DP-GEN actually uses. The second one is in default_training_param according to the template of DeePMD-kit's training parameters. It will be OK if you skip the second type_map in default_training_param. Whether you set it or not, the second "type_map" will be assigned the value of the first one.

HuangJiameng avatar Aug 23 '22 07:08 HuangJiameng