Skip to main content

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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

kfreader-cffi-0.2.4.tar.gz (22.2 kB view details)

Uploaded Source

File details

Details for the file kfreader-cffi-0.2.4.tar.gz.

File metadata

File hashes

Hashes for kfreader-cffi-0.2.4.tar.gz
Algorithm Hash digest
SHA256 8f33165ab1269fa78fd2dc976b3238199396b6db3f490089280fdcc7a47d7f53
MD5 b07e0f56c3bc0b72f1d0497326f62b5b
BLAKE2b-256 d0fe243eae18a5e6b6bd400bd4349a774dd930b2dc3b96aeb4dfee1ff0619adf

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page