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‎_sources/community.txt‎

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<input type="submit" name="sub" value="Subscribe">
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</form>
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|
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You can also share your comments, suggestions, praise or complaints by sending email to
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`Simon J. L. Billinge <sb2896@columbia.edu>`_.
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To report or browse bugs, please use the link at the top of this page.
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To report or browse bugs, please visit https://github.com/diffpy
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and continue to the relevant project and its Issues.

‎_sources/index.txt‎

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.. raw:: html
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DiffPy-CMI is now available!
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<strong>DiffPy-CMI upgrade 2.0 is now available!</strong>
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&nbsp;
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<a href="products/diffpycmi/index.html" class="btn btn-large btn-success btn-flat">Get DiffPy-CMI</a>
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&nbsp;
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<a href="acknowledgements.html">Credits</a></p>
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DiffPy - Atomic Structure Analysis in Python
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DiffPy - Atomic Structure Analysis in Python
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============================================
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A free and open source software project to provide python software for
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diffraction analysis and the study of the atomic structure of materials.
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.. include:: abbreviations.txt
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DiffPy is the home of the |DiffPyCMI|
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Complex Modeling framework, a modular software framework for robust and extensible
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modeling of diffraction data. We welcome contributions to this project from the
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Complex Modeling framework, a modular software framework for robust and extensible
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modeling of diffraction data. We welcome contributions to this project from the
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community.
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The project is currently centered at `Brookhaven National Laboratory`_, a US `Department of
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Energy, Office of Basic Energy Sciences`_ funded laboratory.
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The project is currently centered at `Brookhaven National Laboratory`_, a US `Department of
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Energy, Office of Basic Energy Sciences`_ funded laboratory.
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Many parts of the code were developed under the diffraction part of the DANSE_ project,
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a software construction project funded by the `National Science Foundation`_ to provide
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a software construction project funded by the `National Science Foundation`_ to provide
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data analysis software tools for neutron scattering experiments. This project was previously
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centered at Columbia University and, before that, Michigan State University.
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:height: 10
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.. figure:: logos/BNL_logo.jpg
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:align: left
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:align: left
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:target: `Brookhaven National Laboratory`_
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.. figure:: logos/DOE_logo.png
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products/xPDFsuite
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products/pdfgui
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products/pdfgetx3
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products/pythonpackages
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products/pythonpackages
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products/SrMise

‎_sources/products/diffpycmi/contents.txt‎

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DiffPy-CMI Contents
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===================
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The DiffPy-CMI release includes Python and C++ modules developed by the
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DiffPy team as well as external libraries necessary for functionality.
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The DiffPy-CMI release includes Python and C++ libraries developed by
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the DiffPy team as well as external libraries necessary for functionality.
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Modules developed by the DiffPy team
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------------------------------------
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Libraries developed by the DiffPy team
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--------------------------------------
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====================== ============================================
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Module Description
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====================== ============================================
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`diffpy.srfit`_ Setup and control of general fitting
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problems.
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.. list-table::
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:widths: 10, 5, 30
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:header-rows: 1
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`diffpy.srreal`_ Python library for calculation of pair based
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quantities such as the pair distribution
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function (PDF), bond lengths, and bond
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valence sums.
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* - Library
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-
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- Description
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`diffpy.Structure`_ Handles storage of crystal structure data.
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* - `diffpy.srfit`_
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- `doc <../../doc/srfit>`__
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- Setup and control of general fitting problems.
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`diffpy.utils`_ General purpose shared utilities for the
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diffpy libraries.
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* - `diffpy.srreal`_
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- `doc <../../doc/srreal/>`__
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- Python library for calculation of pair based quantities such as
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the pair distribution function (PDF), bond lengths, and bond
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valence sums.
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`pyobjcryst`_ Python bindings to the ObjCryst++
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Object-Oriented Crystallographic
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Library.
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* - `diffpy.Structure`_
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- `doc <../../doc/Structure/>`__
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- Light-weigth storage of crystal structure data.
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`libdiffpy`_ C++ library for calculation of PDF and
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other real-space quantities.
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====================== ============================================
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* - `diffpy.utils`_
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- `doc <../../doc/utils/>`__
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- General purpose utilities for the diffpy libraries.
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.. _diffpy.srfit: https://github.com/diffpy/diffpy.srfit
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.. _diffpy.srreal: https://github.com/diffpy/diffpy.srreal
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.. _diffpy.Structure: https://github.com/diffpy/diffpy.Structure
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* - `pyobjcryst`_
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- `doc <../../doc/pyobjcryst/>`__
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- Python bindings to the ObjCryst++ crystallographic library.
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.. _diffpy.utils: https://github.com/diffpy/diffpy.utils
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* - `libdiffpy`_
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- `doc <../../doc/libdiffpy/>`__
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- C++ library for calculation of PDF and other real-space
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quantities.
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.. _pyobjcryst: https://github.com/diffpy/pyobjcryst
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.. _libdiffpy: https://github.com/diffpy/libdiffpy
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.. _libobjcryst: https://github.com/diffpy/libobjcryst
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External libraries
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------------------
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.. list-table::
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:widths: 10, 5, 30
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:header-rows: 1
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External libraries
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-------------------
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* - Library
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-
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- Description
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====================== ============================================
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Module Description
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====================== ============================================
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`periodictable`_ Extensible periodic table of the elements
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with support for mass, density, and
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X-ray/neutron scattering information.
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* - srfit-sasview_
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- `doc <http://www.sasview.org/docs/user/user.html>`__
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- Selected modules from SasView_, the Small
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Angle Scattering Analysis Software Package.
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* - `periodictable`_
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- `doc <http://www.reflectometry.org/danse/docs/elements/>`__
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- Extensible periodic table of the elements with support for mass,
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density, and X-ray/neutron scattering information.
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`libobjcryst`_ ObjCryst++, crystallographic library for C++
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re-packaged for installation as a shared
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library.
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* - `libobjcryst`_
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- `doc <http://vincefn.net/ObjCryst/>`__
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- ObjCryst++, crystallographic library for C++ re-packaged for
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installation as a shared library.
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`cxxtest`_ Testing framework for C++.
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====================== ============================================
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* - `cxxtest`_
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- `doc <http://cxxtest.com/guide.html>`__
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- Testing framework for C++.
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.. _periodictable: http://www.reflectometry.org/danse/elements.html
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.. URL definitions below -----------------------------------------------
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.. _cxxtest: http://cxxtest.com/
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.. _diffpy.Structure: https://github.com/diffpy/diffpy.Structure
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.. _diffpy.srfit: https://github.com/diffpy/diffpy.srfit
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.. _diffpy.srreal: https://github.com/diffpy/diffpy.srreal
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.. _diffpy.utils: https://github.com/diffpy/diffpy.utils
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.. _libdiffpy: https://github.com/diffpy/libdiffpy
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.. _libobjcryst: https://github.com/diffpy/libobjcryst
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.. _periodictable: http://www.reflectometry.org/danse/elements.html
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.. _pyobjcryst: https://github.com/diffpy/pyobjcryst
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.. _srfit-sasview: https://github.com/diffpy/srfit-sasview
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.. _SasView: http://www.sasview.org/

‎_sources/products/diffpycmi/index.txt‎

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Getting Started
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===============
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Installation
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============
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* `Download <https://github.com/diffpy/diffpy-release/releases/latest>`_
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(use of this software is subject to the conditions in
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:doc:`LICENSE.txt <license>`)
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Use of this software is subject to the conditions in
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:doc:`LICENSE.txt <license>`.
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* :doc:`Install <install>`
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As of version 2.0 DiffPy-CMI is available for Linux and
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Mac as a collection of packages for Anaconda Python. As
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a first step download and install **Anaconda for Python 2.7**
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from http://www.continuum.io/downloads.
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* `Play <https://github.com/diffpy/cmi_exchange#cmi-exchange>`_
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.. note::
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If you already have Anaconda for Python 3.5, create a separate
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Anaconda environment *py27* which will provide Python 2.7
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instead of 3.5. Make sure that *py27* environment is activated
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when working with DiffPy-CMI. ::
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conda create --name=py27 python=2.7
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source activate py27
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Once Anaconda is ready, DiffPy-CMI can be installed from the "diffpy"
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channel of Anaconda packages as follows ::
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conda config --add channels diffpy
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conda install diffpy-cmi
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The software distribution over Anaconda makes it easy to publish
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frequent software updates. To update your installation later use ::
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conda update diffpy-cmi
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If you don't want to use Anaconda you can
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:doc:`install DiffPy-CMI from sources <install>`. Note that
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this method takes more time and requires more experience
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with the operating system.
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What next?
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==========
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* :doc:`Get tips on using the CMI exchange <cmi_exchange>`
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* `Explore CMI exchange
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<https://github.com/diffpy/cmi_exchange#cmi-exchange>`__,
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our collection of example scripts and tutorials
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* :doc:`Update to the latest sources <updatesources>`
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* :doc:`Get tips on using the CMI exchange <cmi_exchange>`
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* :doc:`Contribute code <contributecode>`
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Contents and Documentation
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==========================
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For a list of packages bundled in the DiffPy-CMI release visit the
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:ref:`contents page <contents>`.
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Documentation
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=============
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Documentation for modules developed by the DiffPy team can generally be
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found at *diffpy.org/doc/ModuleName* or by following one of the links
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below.
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Documentation for packages developed by the DiffPy team is available
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at the links below.
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`diffpy.srfit`_ -
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`diffpy.srreal`_ -
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`diffpy.Structure`_ -
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`pyobjcryst`_ -
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`diffpy.utils`_ -
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`libdiffpy`_
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* diffpy.srfit_ -- configuration and control of data-fitting problems
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* diffpy.srreal_ -- calculators for pair distribution function, bond
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valence sums, etc.
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* diffpy.Structure_ -- light-weight representation of crystal
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structures
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* pyobjcryst_ -- Python interface to ObjCryst++ crystallographic
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library
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* diffpy.utils_ -- general purpose utilities for the diffpy libraries
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* libdiffpy_ - C++ library for calculation of PDF and other real-space
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quantities
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.. _diffpy.srfit: ../../doc/srfit/
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.. _libdiffpy: ../../doc/libdiffpy/
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See :ref:`DiffPy-CMI contents <contents>` for a complete list
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of open-source libraries that are included in DiffPy-CMI and
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their respective project pages.
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Reference
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=========
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