API

compchem_si.si_generation module

si_generation Module to take Gaussian output files and generate SI pdf pages

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

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

compchem_si.si_generation.construct_si_page(log_file, story)

For a given molecule, construct the SI page

Parameters:

• log_file – log file name

• story – list containing platypus flowables from reportlab for the document being built

Returns:

the story input updated with the current page being built

compchem_si.si_generation.parse_log_file(log_file)

Take a log file and get the geometry and energy values

Parameters:

• log_file – the name of a .log file

• calc_type – type of the calculation

Returns:

the energy and geometry of the molecule in the .log file, and an image written to log_file.png

Module Contents

compchem-si is a package used for taking Gaussian output files and automatically generating SI pages