read-rkf 0.1.0

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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])