def gen_equi(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
gen_00_equi.make_vasp(jdata, conf_dir)
#lammps
elif task_type in lammps_task_type:
gen_00_equi.make_lammps(jdata, conf_dir, task_type)
else:
raise RuntimeError("unknow task %s, something wrong" % task_type)
os.chdir(cwd)
def gen_equi(task_type, jdata, mdata):
conf_dir = jdata['conf_dir']
cwd = os.getcwd()
#vasp
if task_type == "vasp":
gen_00_equi.make_vasp(jdata, conf_dir)
#deepmd
elif task_type == "deepmd":
gen_00_equi.make_deepmd_lammps(jdata, conf_dir)
#meam
elif task_type == "meam":
gen_00_equi.make_meam_lammps(jdata, conf_dir)
else:
raise RuntimeError("unknow task %s, something wrong" % task_type)
os.chdir(cwd)