cccbdb-calculation-parser

KO | EN

gitlite — search

#javascript #python #hacktoberfest #react #ai #typescript #llm #go #golang #android #machine-learning #rust #deep-learning #linux

cccbdb-calculation-parser

(★ 10)

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

cccbdb-calculation-parser 최신버젼 다운로드

최종 버전 다운로드 (.zip)

// repository documentation

Was this content helpful?

★ 0 (0 ratings)

# 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

cccbdb-calculation-parser 최신버젼 다운로드

오늘의 추천 프로젝트

Was this content helpful?

Recent Feedback

cccbdb-calculation-parser

cccbdb-calculation-parser 최신버젼 다운로드

오늘의 추천 프로젝트

Was this content helpful?

Recent Feedback

Download README