from dpdata import System, LabeledSystem, MultiSystems
import os
fp = open('folders_to_merge', 'r')
folders_org = fp.readlines()
folders = []
fp.close()
for i in range(len(folders_org)):
if '#' in folders_org[i] or folders_org[i] == '\n':
pass
else:
folders.append(folders_org[i].replace('\n', ''))
for path in folders:
pwd = os.getcwd()
os.chdir(path)
print("process ", path)
#s=System('POSCAR',fmt='poscar')
ls = LabeledSystem('OUTCAR', fmt='outcar')
ls.to_deepmd_raw('deepmd')
ls.to_deepmd_npy('deepmd', set_size=1000)
os.chdir(pwd)
print("done ", path)
print("done")
from dpdata import System, LabeledSystem, MultiSystems
#s = System('POSCAR', fmt='poscar')
#print(s)
ls = LabeledSystem('OUTCAR', fmt='outcar')
"""
if len(ls)%2==0:
size = int(len(ls)/2)
else:
size = int(len(ls)/2) + 1
"""
ls.to_deepmd_raw('.')
#ls.to_deepmd_npy('deepmd', set_size=size)