Task type

There are now five task types implemented in the package: vasp, deepmd, meam, eam_fs, and eam_alloy. An inter.json file in json format containing the interaction parameters will be written in the directory of 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:

Only 1 model can be used in autotest in one working directory and the default "deepmd_version" is 1.2.0.

	"interaction": {
		"type":		 "deepmd",
		"model":	 "frozen_model.pb", 
		"type_map":      {"Al": 0, "Mg": 1},
                "deepmd_version":"1.2.0"
	}

meam:

Please make sure the USER-MEAMC package has already been installed in LAMMPS.

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

eam_fs & eam_alloy:

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}
	}