- To obtain the box.raw file -
Run the script named
convert_to_box_raw_from_cp2k.py
and input5
for the number of rows,19.00
for X,19.00
for Y, and19.00
for Z when prompted, the script will create a DataFrame with 5 rows, each containing the values (19.00, 19.00, 19.00) and save it to `box.raw'.
Enter the number of rows: 5
Enter the value for X: 19.00
Enter the value for Y: 19.00
Enter the value for Z: 19.00
- To obtain the coord.raw file -
Run the script named
convert_to_coord_raw_from_cp2k.py
and input the required values when prompted. For example, if you inputtest.xyz
for the input file path,5
for the number of atoms per frame,0
for the starting snapshot number, and5
for the ending snapshot number, the script will create a.raw
file namedcoord.raw
.
Enter the path to the input file: test.xyz
Enter the number of atoms per frame: 5
Enter the starting snapshot number: 0
Enter the ending snapshot number: 5
- To obtain the
force.raw
andenergy.raw
files - Run the script namedconvert_to_force_raw_from_cp2k.py
and input the required values when prompted. For example, if you inputtest.for
for the input file path,120
for the number of atoms per frame,0
for the starting snapshot number, and5
for the ending snapshot number, the script will create two.raw
files namedforce.raw
andenergy.raw
.
Enter the path to the input file: test.for
Enter the number of atoms per frame: 120
Enter the starting snapshot number: 0
Enter the ending snapshot number: 5
- To convert raw files to npy files -
Run the script named
convert_raw_to_npy.py
and input the required values when prompted. For example, if you inputbox.raw
for the raw file path, the script will convert the raw file to a.npy
file with the same base name.
Enter the path to the raw file: box.raw
Contact : Nitesh Kumar Email : niteshgoesactive@gmail.com
Please Cite if you find this package useful for your research:
@misc{CP2K-to-DEEPMDKIT,
title={CP2K-to-DEEPMDKIT: A Collection of Python Scripts to convert CP2K output to DEEPMD-KIT input},
author={Nitesh Kumar},
year={2024},
howpublished={\url{https://github.com/KMNitesh05/CP2K_to_DEEPMDKIT}},
note={Washington State University, Pullman, WA, United States 99163}
}