table of contents
| CCFRAME(1) | User Commands | CCFRAME(1) |
NAME¶
ccframe - cclib script for writing data tables from computational chemistry files
DESCRIPTION¶
usage: ccframe [-h] [-O OUTPUT] [--identifier IDENTIFIER] [-f]
- compchemlogfile [compchemlogfile ...]
positional arguments:¶
- compchemlogfile
- one or more computational chemistry output files to parse and convert
options:¶
- -h, --help
- show this help message and exit
- -O, --output OUTPUT
- the output document to write, including an extension supported by pandas (csv, h5/hdf/hdf5, json, pickle/pkl, xlsx)
- --identifier IDENTIFIER
- name of sheet which will contain DataFrame, if writing to an Excel file, or identifier for the group in HDFStore, if writing a HDF file
- -f, --force
- overwrite output file in case it already exists
| December 2025 | ccframe 1.8.1 |