def gen_surf(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
max_miller = jdata['max_miller']
relax_box = jdata['relax_box']
static_opt = jdata['static-opt']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
gen_05_surf.make_vasp(jdata,
conf_dir,
max_miller,
static=static_opt,
relax_box=relax_box)
#deepmd
elif task_type == "deepmd":
gen_05_surf.make_deepmd_lammps(jdata,
conf_dir,
max_miller,
static=static_opt,
relax_box=relax_box,
task_name='deepmd')
#meam
elif task_type == "meam":
gen_05_surf.make_meam_lammps(jdata,
conf_dir,
max_miller,
static=static_opt,
relax_box=relax_box,
task_name='meam')
else:
raise RuntimeError("unknow task ", task_type)
os.chdir(cwd)
def gen_surf(task_type,jdata,mdata):
conf_dir=jdata['conf_dir']
max_miller=jdata['max_miller']
relax_box=jdata['relax_box']
static=jdata['static-opt']
cwd=os.getcwd()
#vasp
if task_type == "vasp":
gen_05_surf.make_vasp(jdata, conf_dir, max_miller, static = static, relax_box = relax_box)
#lammps
elif task_type in lammps_task_type :
gen_05_surf.make_lammps(jdata, conf_dir, max_miller, static = static, relax_box = relax_box, task_type = task_type)
else :
raise RuntimeError("unknow task ", task_type)
os.chdir(cwd)