Reproduce: make

dpgen autotest make reproduce.json
tree confs/std-fcc/interstitial_reprod/

the output will be:

confs/std-fcc/interstitial_reprod/
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- task.000000
|   |-- conf.lmp
|   |-- frozen_model.pb -> ../frozen_model.pb
|   |-- in.lammps -> ../in.lammps
|   |-- inter.json
|   |-- POSCAR
|   `-- task.json
|-- task.000001
|   |-- conf.lmp
|   |-- frozen_model.pb -> ../frozen_model.pb
|   |-- in.lammps -> ../in.lammps
|   |-- inter.json
|   |-- POSCAR
|   `-- task.json
...
`-- task.000038
    |-- conf.lmp
    |-- frozen_model.pb -> ../frozen_model.pb
    |-- in.lammps -> ../in.lammps
    |-- inter.json
    |-- POSCAR
    `-- task.json

every singe frame in the initial data is split into each task and in.lammps would help to do the static calculation.