kmnitesh05/cp2k_to_deepmdkit

CP2K-to-DEEPMDKIT : A Collection of Python Scripts to convert CP2K output to DEEPMD-KIT input.

1. To obtain the box.raw file - Run the script named convert_to_box_raw_from_cp2k.py and input 5 for the number of rows, 19.00 for X, 19.00 for Y, and 19.00 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

2. 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 input test.xyz for the input file path, 5 for the number of atoms per frame, 0 for the starting snapshot number, and 5 for the ending snapshot number, the script will create a .raw file named coord.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

3. To obtain the force.raw and energy.raw files - Run the script named convert_to_force_raw_from_cp2k.py and input the required values when prompted. For example, if you input test.for for the input file path, 120 for the number of atoms per frame, 0 for the starting snapshot number, and 5 for the ending snapshot number, the script will create two .raw files named force.raw and energy.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

4. 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 input box.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 : [email protected]

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}
}