@@ -19,10 +19,8 @@ symmetry expansion from asymmetric unit and generation of symmetry
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constraints for atom positions and displacement parameters. diffpy.Structure
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includes definitions of all space groups in over 500 symmetry settings.
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- To learn more about diffpy.Structure library, see the
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- `examples <https://github.com/diffpy/diffpy.Structure/tree/master/examples >`__
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- in the source repository and the user manual at
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- http://diffpy.github.io/diffpy.Structure.
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+ To learn more about diffpy.Structure library see the
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+ user manual at http://diffpy.github.io/diffpy.Structure.
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REQUIREMENTS
@@ -33,51 +31,50 @@ The diffpy.Structure 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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- On Ubuntu Linux the required software can be easily installed using
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- the system package manager::
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+ We recommend to use `Anaconda Python <https://www.continuum.io/downloads >`_
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+ as it allows to install all software dependencies together with
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+ diffpy.Structure. For other Python distributions it is necessary to
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+ install the required software separately. As an example on Ubuntu
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+ Linux the required software can be installed with ::
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sudo aptitude install python-setuptools python-numpy
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- For Mac OS X machine with the MacPorts package manager the installation
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- command is ::
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+ diffpy.Structure also uses the
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+ `PyCifRW <https://bitbucket.org/jamesrhester/pycifrw >`_
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+ library, which is automatically deployed during the
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+ installation process.
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- sudo port install python27 py27-setuptools py27-numpy
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- When installing with MacPorts, make sure the MacPorts bin directory is the
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- first in the system PATH and that python27 is selected as the default
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- Python version in MacPorts::
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+ INSTALLATION
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+ ------------------------------------------------------------------------
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- sudo port select --set python python27
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+ The preferred method is to use Anaconda Python and install from the
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+ "diffpy" channel of Anaconda packages ::
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- For other Linux distributions use their respective package manager; note
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- the packages may have slightly different names. diffpy.Structure depends
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- also on the `PyCifRW <http://pycifrw.berlios.de >`_ library, which should
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- get automatically deployed as a part of the installation process.
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+ conda config --add channels diffpy
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+ conda install diffpy.structure
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+ diffpy.Structure is also included in the "diffpy-cmi" collection
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+ of packages for structure analysis ::
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- INSTALLATION
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- ------------------------------------------------------------------------
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+ conda install diffpy-cmi
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- Use ``easy_install `` to download and install the latest release from
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+ Another installation option is to use ``easy_install `` to download and
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+ install the latest release from
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`Python Package Index <https://pypi.python.org >`_ ::
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- sudo easy_install diffpy.Structure
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-
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- diffpy.Structure is also included in the DiffPy-CMI release bundle of
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- Python libraries for structure analysis at http://www.diffpy.org.
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+ easy_install diffpy.Structure
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- If you prefer to install from sources, make sure all required software
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- packages are in place and then run ::
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+ If you prefer to install from sources, navigate to the source archive
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+ directory and run ::
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- sudo python setup.py install
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+ python setup.py install
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- By default the files are installed in the system directories, which are
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- only writeable by the root user. See the usage info from
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- ``./setup.py install --help `` for options to install as a normal user under
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- different location. Note that installation to non-standard directories may
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- require adjustments to the PATH and PYTHONPATH environment variables.
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- The installation integrity can be verified by changing to the HOME
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- directory and running ::
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+ You may need to use ``sudo `` with system Python so it is allowed to
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+ copy files to system directories. If sudo is not available, check
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+ the usage info from ``python setup.py install --help `` for options to
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+ install to user-writable locations. The installation integrity can be
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+ verified by changing to the HOME directory and running ::
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python -m diffpy.Structure.tests.run
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