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
