Read RKF

Overview

read_rkf is a Python script designed to extract and parse essential data from ams.rkf files, which store critical results from AMS output files. These files typically contain:

• Trajectories
• Gradients
• Hessians
• Energies
• Band gaps and structures
• And more...

Installation

Ensure that you have Python ^3.9 installed and run the following command:

pip install read_rkf

Usage

1. Convert an RKF file to a JSON object

from read_rkf.creat_archive import rkf_to_json

json_data = rkf_to_json("path/to/your.rkf")

2. Convert an RKF file to a Python dictionary

from read_rkf.creat_archive import rkf_to_dict

python_dict = rkf_to_dict("path/to/your.rkf")

3. Check available sections in an RKF file

from read_rkf.parserkf import KFFile

data = KFFile("path/to/your.rkf")
all_sections = data.sections()

4. Read the content of a specific section

# Example: Reading the first section
section_content = data.read_section(all_sections[0])

License

This project is licensed under the MIT License.