def cmpt_surf(task_type,jdata,mdata):
conf_dir=jdata['conf_dir']
static_opt=jdata['static-opt']
cwd=os.getcwd()
#vasp
if task_type == "vasp":
cmpt_05_surf.cmpt_vasp(jdata, conf_dir, static = static_opt)
#lammps
elif task_type in lammps_task_type :
if static_opt:
task_name =task_type+'-static'
else:
task_name =task_type
cmpt_05_surf.cmpt_deepmd_lammps(jdata, conf_dir, task_name, static = static_opt)
else :
raise RuntimeError("unknow task ", task_type)
os.chdir(cwd)
def cmpt_surf(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
static_opt = jdata['static-opt']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
cmpt_05_surf.cmpt_vasp(jdata, conf_dir, static=static_opt)
#deepmd
elif task_type == "deepmd":
cmpt_05_surf.cmpt_deepmd_lammps(jdata,
conf_dir,
'deepmd',
static=static_opt)
#meam
elif task_type == "meam":
cmpt_05_surf.cmpt_deepmd_lammps(jdata,
conf_dir,
'meam',
static=static_opt)
else:
raise RuntimeError("unknow task ", task_type)
os.chdir(cwd)