Dataframe Summary

New Features

Added the result_summary_to_dataframe method, allowing users to save result summaries to a pandas DataFrame.

# save result summary to dataframe
df = gp.result_summary_to_dataframe(gaussian_log_folder)
print(df, type(df))

Enhanced NBO Analysis

We're excited to announce the latest release of our Python package, featuring a new NBO parser and visualization capabilities.

What's New:

NBO Analysis and Visualization

• Introducing the nbo_parser function, which enables users to extract data from NBO files.
• Visualize extracted NBO data in a browser, such as Chrome, for easier analysis and inspection.

Example Usage:

# file
nbo_file = "nbo.log"
# display in browser
gp.nbo_parser(nbo_file)