Task type

There are now five task types implemented in the package: VASP, DEEPMD_LMP, MEAM_LMP, EAM_FS_LMP, and EAM_ALLOY_LMP. An inter.json file in json format containing the interaction parameters will be written in each task. The input examples of the "interaction" part of each type can be found below:

VASP:

The default of potcar_prefix is "".

	"interaction": {
		"type":		"vasp",
		"incar":	"vasp_input/INCAR",
		"potcar_prefix":"vasp_input",
		"potcars":	{"Al": "POTCAR.al", "Mg": "POTCAR.mg"}
	}

DEEPMD_LMP:

Only 1 model can be used in auto test in one working directory and the default deepmd_version is "0.12".

	"interaction": {
		"type":		 "deepmd",
		"model":	 "frozen_model.pb", 
		"type_map":      {"Al": 0, "Mg": 1},
                "deepmd_version":"0.12"
	}

MEAM_LMP:

Please make sure the meamc package has already been installed in LAMMPS

	"interaction": {
		"type":		 "meam",
		"model":	 ["meam.lib","AlMg.meam"],
		"type_map":      {"Al": 1, "Mg": 2}
	}

EAM_FS_LMP & EAM_ALLOY_LMP:

Please make sure the MANYBODY package has already been installed in LAMMPS

	"interaction": {
		"type":		 "eam_fs (eam_alloy)", 
		"model":	 "AlMg.eam.fs (AlMg.eam.alloy)", 
		"type_map":      {"Al": 1, "Mg": 2}
	}