Source code for dpgen.auto_test.calculator

from dpgen.auto_test.ABACUS import ABACUS
from dpgen.auto_test.Lammps import Lammps
from dpgen.auto_test.VASP import VASP




def make_calculator(inter_parameter, path_to_poscar):
    """Make an instance of Task."""
    inter_type = inter_parameter["type"]
    if inter_type == "vasp":
        return VASP(inter_parameter, path_to_poscar)
    elif inter_type == "abacus":
        return ABACUS(inter_parameter, path_to_poscar)
    elif inter_type in ["deepmd", "meam", "eam_fs", "eam_alloy"]:
        return Lammps(inter_parameter, path_to_poscar)
    #    if inter_type == 'siesta':
    #        return Siesta(inter_parameter, path_to_poscar)
    #        pass
    else:
        raise RuntimeError(f"unsupported interaction {inter_type}")