deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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[Feature Request] Auto conversion of training input script #520

Closed amcadmus closed 3 years ago

amcadmus commented 3 years ago

Summary

On the devel branch, the validation dataset is introduced, correspondingly the input script is changed. An auto conversion from the old input to the new input script is needed, so that the code is compatible with old-styled input script.

Detailed Description

An example of the old-style input script is

"training" : {
    "systems" : ["foo"],
    "batch_size" : "auto"
}

A example of the new input script is

"training": {
    "training_data": {
         "systems" : ["foo"],
         "batch_size" : "auto"
    },
    "validation_data": {
         "systems" : ["bar"],
         "batch_size" : 2
    },
}

The old script could be coveted to the new style to place the "systems" and "batch_size" to the "training_data", and leave the "validation_data" unset.

Further Information, Files, and Links

amcadmus commented 3 years ago

Fixed by PR #530