Hello
I am new to this field and still learning to use the package. From the examples, I see that we need training data to train the model which takes input from the OUTCAR files. My question is what line of code should I use to convert my OUTCAR file to the format read by the pyxtal_FF package. As of now I am proving the OUTCAR file with lines of code as shown below and getting an error saying
AttributeError: type object 'PyXtal_FF' has no attribute 'utilities'
'''
from pyxtal_ff import PyXtal_FF as pyff
import os
train_data = 'OUTCAR_comp'
print(train_data)
data = pyff.utilities.parse_OUTCAR_comp(OUTCAR)
'''
Could you please clarify this for me and also how do I append multiple OUTCAR files to one? Is it simply buy using cat command?
Thank you
Hello
I am new to this field and still learning to use the package. From the examples, I see that we need training data to train the model which takes input from the OUTCAR files. My question is what line of code should I use to convert my OUTCAR file to the format read by the pyxtal_FF package. As of now I am proving the OUTCAR file with lines of code as shown below and getting an error saying
AttributeError: type object 'PyXtal_FF' has no attribute 'utilities'
'''
from pyxtal_ff import PyXtal_FF as pyff
import os
train_data = 'OUTCAR_comp'
print(train_data)
data = pyff.utilities.parse_OUTCAR_comp(OUTCAR)
'''
Could you please clarify this for me and also how do I append multiple OUTCAR files to one? Is it simply buy using cat command?
Thank you