Reproduce get started and input examples#
Sometimes we want to reproduce the initial results with the same configurations for cross validation. This version of autotest package can accomplish this successfully in all property types except for Elastic
. An input example for using deepmd
to reproduce the VASP
Interstitial results is given below:
{
"structures": ["confs/std-*"],
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0}
},
"properties": [
{
"type": "interstitial",
"reproduce": true,
"init_from_suffix": "00",
"init_data_path": "../vasp/confs",
"reprod_last_frame": false
}
]
}
reproduce
denotes whether to do reproduce
or not and the default value is False.
init_data_path
is the path of VASP or LAMMPS initial data to be reproduced. init_from_suffix
is the suffix of the initial data and the default value is “00”. In this case, the VASP Interstitial results are stored in ../vasp/confs/std-*/interstitial_00
and the reproduced Interstitial results would be in deepmd/confs/std-*/interstitial_reprod
.
reprod_last_frame
denotes if only the last frame is used in reproduce. The default value is True for eos and surface, but is False for vacancy and interstitial.