init

Description:
Initializes file templates for NepTrain.

Input Parameters

Usage:

NepTrain init <type> [-f]

Options:

  • <type> Job scheduler type. Choices: bohrium, slurm, pbs, shell. Default: slurm.

  • -f, --force Force overwriting of generated templates. Default: False.

Output

Tip

These output files serve as inputs for the train command. Detailed modification instructions are provided in the train section.

  • job.yaml
    The configuration file for automatic training (config_path).

  • run.in
    The template file for molecular dynamics (MD).

  • structure/ This folder must contain the structures required for active learning. Multiple structures can be included, and the file format should be either .xyz or .vasp.

Optional Template Files

  • INCAR or INPUT
    Users can specify details of single-point energy calculations through the INCAR or INPUT file. If not provided, the defaults are used. For the default INCAR settings, see INCAR.

  • nep.in
    If this file is absent, the program automatically detects element types from the training set and generates a minimal nep.in. Create this file manually to modify training hyperparameters.
    The minimal nep.in is:

      generation     100000
  type     3 I Cs Pb

File Modification

The generated template files can be adapted to your environment:

  • Edit the parameters in job.yaml according to your training requirements.

  • To customize training hyperparameters, manually modify or create nep.in.