Make, run, and post - deepmodeling/dpgen GitHub Wiki

There are three operations in auto test package, namely make, run, and post. Here we take eos property as an example for property type.

Make

The INCAR, POSCAR, POTCAR input files for VASP or in.lammps, conf.lmp, and the interatomic potential files for LAMMPS will be generated in the directory confs/mp-*/relaxation/relax_task for relaxation or confs/mp-*/eos_00/task.[0-9]*[0-9] for EOS. The machine.json file is not needed for make. Example:

dpgen autotest make relaxation.json 

Run

The jobs would be dispatched according to the parameter in machine.json file and the calculation results would be sent back. Example:

dpgen autotest run relaxation.json machine.json

Post

The post process of calculation results would be performed. result.json in json format will be generated in confs/mp-*/relaxation/relax_task for relaxation and result.json in json format and result.out in txt format in confs/mp-*/eos_00 for EOS. The machine.json file is also not needed for post. Example:

dpgen autotest post relaxation.json