| Name | read-rkf JSON |
| Version |
0.1.0
JSON |
| download |
| home_page | |
| Summary | |
| upload_time | 2023-06-06 16:45:34 |
| maintainer | |
| docs_url | None |
| author | Dinga Wonanke |
| requires_python | >=3.9,<4.0 |
| license | |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| coveralls test coverage |
No coveralls.
|
# 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])
Raw data
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"description": "# A script to read the ams.rkf file which contains all the important data from an ams output file. This file generally contains \n# 1 Trajectories\n# 2 Gradients \n# 3 Hessians \n# 4 Energies \n# 5 Band gaps and structures\n# and so on \n\n# How to\n# 1 Convert rkf file to a json object \nfrom read_rkf.creat_archive import rkf_to_json \njson_data = rkf_to_json(path_to_the_rkf_file)\n\n# 2 Convert rkf file to a python dictionary \nfrom read_rkf.creat_archive import rkf_to_dict \npython_dict = rkf_to_dict(path_to_the_rkf_file)\n\n# 3 check the sections in the rkf file \nfrom read_rkf.parserkf import KFFile\ndata = KFFile(path_to_the_rkf_file)\nall_sections = data.sections()\n# e.g if you want a the first section?\nsection_content = data.read_section(all_sections[0])\n\n",
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