cccbdb-calculation-parser

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cccbdb-calculation-parser

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Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula

// repository documentation

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# cccbdb.nist.gov Calculation Parser

Pulls all calculation information from cccbdb.nist.gov for the specified chemical formula

## Setup

* Install Python 3

* Clone the repo to your machine

`git clone git@github.com:marcelo-mason/cccbdb-calculation-parser.git && cd cccbdb-calculation-parser`

* Install script dependencies

`python setup.py develop`

* Run the script by supplying the following command line arguments

`Syntax: python cccbdb.py [calculation] [formula] [deep/shallow]`

**The calculation name you get from the ccbdb url**  
i.e. the calculation name for this url *http://cccbdb.nist.gov/polcalc1x.asp* is "polcalc"

*Examples:*

`python cccbdb.py geom CH4 deep`

`python cccbdb.py dipole CH4 shallow`

Deep will go into the bond and pull out the components, shallow will not.

* The script will run through extracting the data and outputting status to the console.  It will create a text file in your current path with the output.

# Screenshots

![Console](https://raw.githubusercontent.com/marcelo-mason/cccbdb-calculation-parser/master/screenshots/console.jpg)

![output](https://raw.githubusercontent.com/marcelo-mason/cccbdb-calculation-parser/master/screenshots/output.jpg)

cccbdb-calculation-parser

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