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Shared utilities for diffpy packages.

Project description

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diffpy.utils

General purpose shared utilities for the diffpy libraries.

The diffpy.utils package provides functions for extracting array data from variously formatted text files and wx GUI utilities used by the PDFgui program. The package also includes an interpolation function based on the Whittaker-Shannon formula that can be used to resample a PDF or other profile function over a new grid.

For more information about the diffpy.utils library, see the users manual at http://diffpy.github.io/diffpy.utils.

REQUIREMENTS

The diffpy.utils package requires Python 2.7 and the following software:

  • setuptools - tools for installing Python packages
  • NumPy - library for scientific computing with Python

The functions in diffpy.utils.wx module require

  • wxPython - GUI toolkit for the Python language

We recommend to use Anaconda Python as it allows to install the software dependencies together with diffpy.utils. For other Python distributions it is necessary to install the required software separately. As an example, on Ubuntu Linux the required software can be installed with

sudo apt-get install python-setuptools python-numpy

INSTALLATION

The preferred method is to use Anaconda Python and install from the “diffpy” channel of Anaconda packages

conda config --add channels diffpy
conda install diffpy.utils

Another option is to use easy_install to download and install the latest release from Python Package Index

easy_install diffpy.utils

If you prefer to install from sources, obtain the source archive and run

python setup.py install

You may need to use sudo with system Python as it attempts to install to standard system directories. If sudo is not available, check the usage info from python setup.py install --help for options to install to user-writable locations. The installation integrity can be verified by changing to the HOME directory and running

python -m diffpy.utils.tests.run

DEVELOPMENT

diffpy.utils is an open-source software developed as a part of the DiffPy-CMI complex modeling initiative at the Brookhaven National Laboratory. The diffpy.utils sources are hosted at https://github.com/diffpy/diffpy.utils.

Feel free to fork the project and contribute. To install diffpy.utils in a development mode, with its sources being directly used by Python rather than copied to a package directory, use

python setup.py develop --user

CONTACTS

For more information on diffpy.utils please visit the project web-page

http://www.diffpy.org/

or email Prof. Simon Billinge at sb2896@columbia.edu.

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