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Reproduce: make
Tongqi Wen edited this page Jul 26, 2020
·
9 revisions
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.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic