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Reproduce: get started and input examples
Some times we want to reproduce the VASP results by LAMMPS with the same configurations or vice versa for cross validation. This version of auto test package can accomplish this successfully in all property types except for Elastic
. An input example for using DEEPMD_LMP
to reproduce the VASP
EOS results is given as:
{
"structures": "confs/mp-*",
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0, "Mg": 1}
},
"properties": [
{
"type": "eos",
"reprod-opt": True,
"vasp_lmp_path":"vasp/confs/mp-*/eos_00"
}
]
}
reprod-opt
denotes whether to do reproduce
or not and the default value is False. vasp_lmp_path
is the path of VASP or LAMMPS initial data to be reproduced. In this case, the VASP EOS results are storing in vasp/confs/mp-*/eos_00
and if the directory testing deepmd potential is deepmd
, the reproduced EOS results would be in deepmd/confs/mp-*/eos_reprod
.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic