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Project description
A script to read the ams.rkf file which contains all the important data from an ams output file. This file generally contains
1 Trajectories
2 Gradients
3 Hessians
4 Energies
5 Band gaps and structures
and so on
How to
1 Convert rkf file to a json object
from read_rkf.creat_archive import rkf_to_json json_data = rkf_to_json(path_to_the_rkf_file)
2 Convert rkf file to a python dictionary
from read_rkf.creat_archive import rkf_to_dict python_dict = rkf_to_dict(path_to_the_rkf_file)
3 check the sections in the rkf file
from read_rkf.parserkf import KFFile data = KFFile(path_to_the_rkf_file) all_sections = data.sections()
e.g if you want a the first section?
section_content = data.read_section(all_sections[0])
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