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Python bindings for KFReader, a library from the ADF computational chemistry package

Project description

https://travis-ci.org/mstolyarchuk/kfreader-cffi.svg?branch=master

kfreader-cffi is a Python package for reading binary result files produced by the Amsterdam Density Functional (ADF) program suite (http://scm.com). Instead of kf.py, this package does not require working ADF installation.

It uses CFFI to interface with the original C library KFReader.

Installation

Note that kfreader-cffi currently is only tested under Python 3.x on Ubuntu

First we need to install some prerequisites:

apt-get update
apt-get install build-essential gcc libffi-dev python3-dev

Then to install the package, simply:

pip install kfreader-cffi

Or for development:

git clone https://github.com/mstolyarchuk/kfreader-cffi
pip install -e kfreader-cffi

Shared library libkfreader.so will be automatically built from C source files provided in /vendor directory during the installation process (see Makefile for details).

Now you are ready to go!

Getting started

Before attempting to use this package, you might find the official documentation on TAPE21 useful.

Usage

>>> from kfreader import KFReader, kfropen

# Open a TAPE21 file.
>>> kfr = KFReader('file.t21')
# Get the value of a variable given its section and name.
>>> kfr.get_data('General', 'file-ident')
'TAPE21'
>>> kfr.close()

# We can also seamlessly use the with-statement.
# Let's simplify the above example:
>>> with kfropen('file.t21') as kfr:
>>>     # Use the reader as regular. The file will be closed
>>>     # when the block ends.
>>>     print(kfr.get_data('General', 'termination status'))
'NORMAL TERMINATION'

Acknowledgments

Many thanks to Alexei Yakovlev and all the other developers (http://scm.com) of the original C routines. This package would not exist without their work.

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