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Make, run, and post
There are three operations in auto test package, namely make
, run
, and post
. Here we take eos
property as an example for property type.
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
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
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
everything starts here
Universal for all property tests
Universal for all property tests except for elastic