Modified import reported the following error, indicating that the previous problem is solved, please ask how to solve the following error?!
[example.py]
import os
import argparse
import sklearn
import BayesOpt4dftu
than $ python example.py
Traceback (most recent call last):
File "example1.py", line 70, in
main()
File "example1.py", line 50, in main
calculate(command=VASP_RUN_COMMAND, outfilename=OUTFILENAME, method='hse')
NameError: name 'calculate' is not defined
We sincerely hope you can help us!
Best regards,
USTC
Modified import reported the following error, indicating that the previous problem is solved, please ask how to solve the following error?! [example.py] import os import argparse import sklearn import BayesOpt4dftu
Command to run VASP executable.
VASP_RUN_COMMAND = 'mpirun -np 1 /Share/home/Q20301253/potpaw_PBE/ vasp_ncl'
Define the name for output file.
OUTFILENAME = 'vasp.out'
Define the path direct to the VASP pesudopotential.
VASP_PP_PATH = '/Share/home/Q20301253/potpaw_PBE/' ...
than $ python example.py Traceback (most recent call last): File "example1.py", line 70, in
main()
File "example1.py", line 50, in main
calculate(command=VASP_RUN_COMMAND, outfilename=OUTFILENAME, method='hse')
NameError: name 'calculate' is not defined
We sincerely hope you can help us! Best regards, USTC