Property make#
dpgen autotest make property.json
EOS output:
confs/std-fcc/eos_00/
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- task.000000
| |-- conf.lmp
| |-- eos.json
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps
| |-- inter.json
| |-- POSCAR
| |-- POSCAR.orig -> ../../relaxation/relax_task/CONTCAR
| `-- task.json
|-- task.000001
| |-- conf.lmp
| |-- eos.json
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps
| |-- inter.json
| |-- POSCAR
| |-- POSCAR.orig -> ../../relaxation/relax_task/CONTCAR
| `-- task.json
...
`-- task.000019
|-- conf.lmp
|-- eos.json
|-- frozen_model.pb -> ../frozen_model.pb
|-- in.lammps
|-- inter.json
|-- POSCAR
|-- POSCAR.orig -> ../../relaxation/relax_task/CONTCAR
`-- task.json
eos.json
records the volume
and scale
of the corresponding task.
Elastic output:
confs/std-fcc/elastic_00/
|-- equi.stress.json
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- POSCAR -> ../relaxation/relax_task/CONTCAR
|-- task.000000
| |-- conf.lmp
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps -> ../in.lammps
| |-- inter.json
| |-- POSCAR
| |-- strain.json
| `-- task.json
|-- task.000001
| |-- conf.lmp
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps -> ../in.lammps
| |-- inter.json
| |-- POSCAR
| |-- strain.json
| `-- task.json
...
`-- task.000023
|-- conf.lmp
|-- frozen_model.pb -> ../frozen_model.pb
|-- in.lammps -> ../in.lammps
|-- inter.json
|-- POSCAR
|-- strain.json
`-- task.json
equi.stress.json
records the stress information of the equilibrium task and strain.json
records the deformation information of the corresponding task.
Vacancy output:
confs/std-fcc/vacancy_00/
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- POSCAR -> ../relaxation/relax_task/CONTCAR
`-- task.000000
|-- conf.lmp
|-- frozen_model.pb -> ../frozen_model.pb
|-- in.lammps -> ../in.lammps
|-- inter.json
|-- POSCAR
|-- supercell.json
`-- task.json
supercell.json
records the supercell size information of the corresponding task.
Interstitial output:
confs/std-fcc/interstitial_00/
|-- element.out
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- POSCAR -> ../relaxation/relax_task/CONTCAR
|-- task.000000
| |-- conf.lmp
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps -> ../in.lammps
| |-- inter.json
| |-- POSCAR
| |-- supercell.json
| `-- task.json
`-- task.000001
|-- conf.lmp
|-- frozen_model.pb -> ../frozen_model.pb
|-- in.lammps -> ../in.lammps
|-- inter.json
|-- POSCAR
|-- supercell.json
`-- task.json
element.out
records the inserted element type of each task and supercell.json
records the supercell size information of the corresponding task.
Surface output:
confs/std-fcc/surface_00/
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- POSCAR -> ../relaxation/relax_task/CONTCAR
|-- task.000000
| |-- conf.lmp
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps -> ../in.lammps
| |-- inter.json
| |-- miller.json
| |-- POSCAR
| |-- POSCAR.tmp
| `-- task.json
|-- task.000001
| |-- conf.lmp
| |-- frozen_model.pb -> ../frozen_model.pb
| |-- in.lammps -> ../in.lammps
| |-- inter.json
| |-- miller.json
| |-- POSCAR
| |-- POSCAR.tmp
| `-- task.json
...
`-- task.000008
|-- conf.lmp
|-- frozen_model.pb -> ../frozen_model.pb
|-- in.lammps -> ../in.lammps
|-- inter.json
|-- miller.json
|-- POSCAR
|-- POSCAR.tmp
`-- task.json
miller.json
records the miller index of the corresponding task.