This package provides utilities to take Gaussian output files and generate a page containing information on the molecule. The page currently contains a visual representation of the molecule, its associated energy in Hartree, and its molecular geometry.
Kevin Lefrancois-Gagnon Robert C. Mawhinney
pip install compchem-si
If you are in a working directory with all of your .log files that you want in the SI, you can run the following to generate the SI as SupplementaryInformation.pdf
constuct_si()Alternatively, if you only want some of the files to be included in the SI, run:
constuct_si(log_file_list = ['log1.log', 'log2.log',...],out_name="my_si_name.pdf")- Handle non-optimization jobs
- Include more features in SI file
- Optimize formatting of SI
This is an initial release, the SI page format is pretty barebones for now, but will be improved over time