SI Generations Usage

Installation

To use compchem-si, first install it using pip:

(.venv) $ pip install compchem-si

Generate SI for a Set of log files

compchem_si.si_generation.construct_si(log_file_list='dir', out_name='SupplementaryInformation.pdf')[source]

Construct the Supplementary Information

Parameters:

  • log_file_list – either ‘dir’ to run for all .log files in the current directory or a list of .log files to run

  • out_name – name for the resulting document including the .pdf extension

Returns:

None, but writes generated SI to out_name