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Generate automated reports for computational chemistry calculations

Project description

# ESIgen: Supporting information generator

Automatically generate supporting information documents for your Chemistry publications online.


# Usage

## Online server

  1. Visit and upload your Computational Chemistry outputs there. Any of the examples in [cclib data]( should work.

  2. Choose one of the [builtin templates](docs/ or [create your own](docs/

  3. Profit! You can generate a PDF, print it with your browser, download a zip file with all the contents or even publish it to a [Gist]( All export options are listed at the bottom of the file.

This is only a demo server, so performance won’t be stellar… All files will be deleted within 1h and we won’t collect any data from you. Refer to the [local installation docs](docs/ if you want to setup your own (local) server.

## Command-line (batch processing)

  1. [Install](docs/ in your computer.

  2. Run esigen filename.log. That’s it!

# Documentation

  • [Local installation](docs/

  • [How to write your own ESIgen templates](docs/

  • [Use ESIgen Python API programmatically](docs/

# Acknowledgments

Inspired by [Chauncey Garrett’s collection of scripts](, this project was conceived as a Python-only CLI attempt at solving the same problem. Then more features were added (like markdown reports or image rendering), and finally was turned into a online service.

ESIgen is possible thanks to great open-source projects:

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