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