from dpgen.auto_test.ABACUS import ABACUS
from dpgen.auto_test.Lammps import Lammps
from dpgen.auto_test.VASP import VASP
[docs]
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}")