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[Parameters] Why are there tow "type_map" items in param.json?
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
They should be the same and both are required....I'll fix them and make a pr
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.