Summary
If I use dpdata to collect the data set form outcar calculated with vasp.6.2. I will get :
Traceback (most recent call last):
File "outtdp.py", line 13, in
if len(ls)>0:
NameError: name 'ls' is not defined
the script dp.py I used :
from dpdata import LabeledSystem,MultiSystems
from glob import glob
"""
process multi systems
"""
fs=glob('./OUTCAR') # remeber to change here !!!
ms=MultiSystems()
for f in fs:
try:
ls=LabeledSystem(f)
except:
print(f)
if len(ls)>0:
ms.append(ls)
ms.to_deepmd_raw('deepmd')
ms.to_deepmd_npy('deepmd')
the appendix is the OUTCAR calculated in vasp5.4.4 and vasp6.2.0 edition. How to fix this?
OUTCAR5.4.4.log
OUTCAR6.2.0.log
Summary
If I use dpdata to collect the data set form outcar calculated with vasp.6.2. I will get :
Traceback (most recent call last):
File "outtdp.py", line 13, in
if len(ls)>0:
NameError: name 'ls' is not defined
the script dp.py I used :
from dpdata import LabeledSystem,MultiSystems
from glob import glob
"""
process multi systems
"""
fs=glob('./OUTCAR') # remeber to change here !!!
ms=MultiSystems()
for f in fs:
try:
ls=LabeledSystem(f)
except:
print(f)
if len(ls)>0:
ms.append(ls)
ms.to_deepmd_raw('deepmd')
ms.to_deepmd_npy('deepmd')
the appendix is the OUTCAR calculated in vasp5.4.4 and vasp6.2.0 edition. How to fix this?
OUTCAR5.4.4.log
OUTCAR6.2.0.log