def cmpt_vacancy(task_type,jdata,mdata):
conf_dir=jdata['conf_dir']
supercell=jdata['supercell']
#vasp
if task_type == "vasp":
cmpt_03_vacancy.cmpt_vasp(jdata, conf_dir, supercell)
#lammps
elif task_type in lammps_task_type:
cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell, task_type)
else :
raise RuntimeError("unknow task ", task_type)
def cmpt_vacancy(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
supercell = jdata['supercell']
#vasp
if task_type == "vasp":
cmpt_03_vacancy.cmpt_vasp(jdata, conf_dir, supercell)
#deepmd
elif task_type == "deepmd":
cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell,
'deepmd')
#meam
elif task_type == "meam":
cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell, 'meam')
else:
raise RuntimeError("unknow task ", task_type)