Metadata-Version: 1.1
Name: esigen
Version: 0.0.2
Summary: Generate automated reports for computational chemistry calculations
Home-page: https://github.com/insilichem/esigen
Author: Jaime Rodríguez-Guerra
Author-email: jaime.rogue@gmail.com
License: UNKNOWN
Description-Content-Type: UNKNOWN
Description: # ESIgen: Supporting information generator
        
        Automatically generate supporting information documents for your Chemistry publications online.
        
        ![Example](docs/img/example.png)
        
        # Usage
        
        ## Online server
        
        1. Visit http://esi.insilichem.com and upload your Computational Chemistry outputs there. Any of the examples in [cclib data](https://github.com/cclib/cclib/tree/master/data) should work.
        2. Choose one of the [builtin templates](docs/templates.md#builtin-templates) or [create your own](docs/templates.md#syntax).
        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](https://gist.github.com/anonymous/8a5890c9e18de78ba90e67c3109b074f). 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/install.md) if you want to setup your own (local) server.
        
        ## Command-line (batch processing)
        
        1. [Install](docs/install.md) in your computer.
        2. Run `esigen filename.log`. That's it!
        
        # Documentation
        
        - [Local installation](docs/install.md)
        - [How to write your own ESIgen templates](docs/templates.md)
        - [Use ESIgen Python API programmatically](docs/developer.md)
        
        # Acknowledgments
        
        Inspired by [Chauncey Garrett's collection of scripts](https://github.com/chauncey-garrett/gaussian-tools), 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:
        
        - [CCLib](https://github.com/cclib/cclib). Gaussian output file parsing.
        - [NGL](https://github.com/arose/ngl). Interactive 3D preview in the browser.
        - [Flask](https://github.com/pallets/flask). Web backend.
        - [PyMol](https://sourceforge.net/projects/pymol/). Unattended 3D image rendering.
        - [HTML5 UP](https://html5up.net/). Base web design.
        - [Dropzone](https://github.com/enyo/dropzone). Drag & drop uploads.
Platform: any
Classifier: Programming Language :: Python
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Natural Language :: English
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
