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Merge branch 'master' of github.com:diffpy/diffpy.srmise
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README.rst

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#########################
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diffpy.srmise
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========================================================================
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#########################
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Tool for unbiased peak extraction from atomic pair distribution functions.
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For more information about the diffpy.srmise library, see the users manual at
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http://diffpy.github.io/diffpy.srmise.
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REQUIREMENTS
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------------------------------------------------------------------------
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Getting Started
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=================
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The diffpy.srfit package requires Python 2.6 or 2.7 and the following software:
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The diffpy.srmise package requires Python 2.6 or 2.7 and the following software:
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* ``setuptools`` - software distribution tools for Python
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* ``NumPy`` - numerical mathematics and fast array operations for Python
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* ``SciPy`` - scientific libraries for Python
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* ``matplotlib`` - python plotting library
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On Ubuntu Linux, the required software can easily be installed using
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the system package manager::
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See the `SrMise license <LICENSE.txt>`__ for terms and conditions of use.
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Detailed installation instructions for the `Windows`_, `Mac OS X`_, and
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`Linux`_ platforms follow.
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Windows
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-------
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Several prebuilt Python distributions for Windows include all the
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prerequisite software required to run SrMise, and installing one of these is the
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simplest way to get started. These distributions are usually free for
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individual and/or academic use, but some also have commercial version. Links to
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executables, installation instructions, and licensing information
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for some popular options are listed below.
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* `Anaconda <http://www.continuum.io/downloads>`_
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* `Enthought Canopy <https://www.enthought.com/products/canopy/>`_
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* `Python(x,y) <https://code.google.com/p/pythonxy/>`_
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* `WinPython <http://winpython.github.io>`_
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Alternately, individual Windows executables for Python and the required
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components can be downloaded and installed. The official Windows releases of
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Numpy and SciPy do not currently support 64-bit Python installations, so be
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sure to download the 32-bit versions of these packages.
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* `Python 2.6/2.7 <https://www.python.org/downloads/windows/>`_
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* `NumPy <http://sourceforge.net/projects/numpy/files/NumPy/>`_
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* `SciPy <http://sourceforge.net/projects/scipy/files/scipy/>`_
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* `matplotlib <http://matplotlib.org/downloads.html>`_
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After installing Python and the required packages, we can install SrMise.
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The simplest way to obtain diffpy.srmise on Windows systems
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is using ``pip`` to download and install the latest release from the
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`Python Package Index <https://pypi.python.org>`_ (PyPI). To do so, open a
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command window by running ``cmd`` from the Start Menu's application search box
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(Windows 7/8/10) or Run command (Windows Vista and earlier). Verify that the
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``pip`` program is installed by running ::
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pip --version
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If this command is not found, download and run
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`get-pip.py <https://bootstrap.pypa.io/get-pip.py>`_, which will install both it
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and setuptools. For example, if your Windows user name is ``MyName`` and you
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download the file to the desktop, you would run the following from the command
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line: ::
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cd C:\Users\MyName\Desktop
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python get-pip.py
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sudo apt-get install \
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python-setuptools python-numpy python-scipy python-matplotlib
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Finally, install the latest version of SrMise by running ::
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pip install diffpy.srmise
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Mac OS X
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--------
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For Mac OS X systems with the MacPorts package manager, the required
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software can be installed with ::
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sudo port select --set python python27
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For Windows systems, the easiest way to obtain ``setuptools`` if not already
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installed is downloading the ``pip`` setup script `get-pip.py
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<https://bootstrap.pypa.io/get-pip.py>`_ and running ::
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The simplest way to obtain diffpy.srmise on Mac OS X systems
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is using ``pip`` to download and install the latest release from
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`PyPI <https://pypi.python.org>`_. ::
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python get-pip.py
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It is recommended to install all other dependencies using prebuilt binaries.
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Visit http://www.scipy.org and http://www.matplotlib.org for instructions.
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Alternately, install a full Python distribution such as Python(x,y) or
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Enthought Canopy which already includes the required components.
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sudo pip install diffpy.srmise
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If you prefer to install from sources, download them from the
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`GitHub <https://github.com/diffpy/diffpy.srmise/releases>`__ or
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`PyPI <https://pypi.python.org/pypi/diffpy.srmise>`__ pages for SrMise.
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Uncompress them to a directory, and from that directory run ::
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sudo python setup.py install
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This installs diffpy.srmise for all users in the default system location. If
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administrator (root) access is not available, see the usage info from
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``python setup.py install --help`` for options to install to user-writable
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directories.
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Linux
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-----
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On Ubuntu and Debian Linux, the required software can easily be installed using
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the system package manager::
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INSTALLATION
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------------------------------------------------------------------------
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sudo apt-get install \
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python-setuptools python-numpy python-scipy python-matplotlib
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Similarly, on Fedora::
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sudo yum install python-setuptools numpy scipy python-matplotlib
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The simplest way to obtain diffpy.srmise on Unix, Linux, and Mac systems is
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using ``easy_install`` or ``pip`` to download and install the latest release
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from the `Python Package Index <https://pypi.python.org>`_. ::
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For other Linux distributions consult the appropriate package manager.
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The simplest way to obtain diffpy.srmise on Linux systems
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is using ``pip`` to download and install the latest release from the
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`PyPI <https://pypi.python.org>`_. ::
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sudo pip install diffpy.srmise
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If you prefer to install from sources, make sure all required software packages
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are in place and then run ::
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If you prefer to install from sources, download them from the
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`GitHub <https://github.com/diffpy/diffpy.srmise/releases>`__ or
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`PyPI <https://pypi.python.org/pypi/diffpy.srmise>`__ pages for SrMise.
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Uncompress them to a directory, and from that directory run ::
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sudo python setup.py install
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This installs diffpy.srmise for all users in the default system location. If
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administrator (root) access is not available, see the usage info from
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``python setup.py install --help`` for options to install to user-writable
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directories.
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To install on Windows run either of the commands above omitting ``sudo``.
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directories.
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DEVELOPMENT
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------------------------------------------------------------------------
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===========
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diffpy.srmise is open-source software developed with support of the Center of
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Research Excellence in Complex Materials at Michigan State University, in
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ACKNOWLEDGEMENT
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------------------------------------------------------------------------
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===============
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The source code of *pdfdataset.py* was derived from diffpy.pdfgui.
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CONTACTS
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------------------------------------------------------------------------
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========
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For more information on diffpy.srmise please visit the project web-page
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