Package: diffpy.pdfgui
PDFguiGraphical user interface program for structure refinements to atomic
pair distribution function.PDFgui is a friendly interface to PDFfit2 refinement engine, with many
powerful extensions.  To get started, please open the manual from the
help menu and follow the tutorial instructions.  A detailed description
is available in the doc/Farrow-jpcm-2007.pdf paper.REQUIREMENTSPDFgui requires Python 3.8+ or 2.7 and several third-party
libraries that are used by PDFgui and its components.setuptools   - tools for installing Python packageswxpython     - graphical user interface toolkit for Pythonnumpy        - library for scientific computing with Pythonmatplotlib   - Python 2D plotting librarydiffpy.pdffit2 - computational engine for PDFgui,https://github.com/diffpy/diffpy.pdffit2diffpy.structure - simple storage and manipulation of atomic
structures,https://github.com/diffpy/diffpy.structurediffpy.utils - shared helper utilities for wx GUI,https://github.com/diffpy/diffpy.utilsWe recommend to useAnaconda Pythonwhich allows to conveniently install PDFgui and all its software
dependencies with a single command.Please note that the Python3 PDFgui will read .ddp3 files. It is also
possible for it to read .ddp files that were saved by the Python2 PDFgui
but it will sometimes fail to read these. We are working on a solution
that will be available in a future version.INSTALLATIONThe preferred method is to use Anaconda Python and install from the
“conda-forge” channel of Anaconda packages.pdfguican be installed withcondaconda install -c conda-forge diffpy.pdfguiPDFgui can be then started from a terminal (“Anaconda Prompt” on
Windows) by executing the “pdfgui” program.  An alternative
method on Windows is to start PDFgui through the DiffPy start menu.If you don’t use Anaconda or prefer to install from sources, make
sure the required software is all in placeconda install -c conda-forge diffpy.utils diffpy.pdffit2 matplotlib wxpythonThen you are ready to install diffpy.pdfgui from source codes:python setup.py installBy default the files are installed to standard system directories,
which may require the use ofsudofor write privileges.  If
administrator (root) access is not available, see the output frompython setup.py install--helpfor options to install as a regular
user to user-writable locations.  Note that installation to non-standard
directories may require adjustments to the PATH and PYTHONPATH
environment variables.  The installation integrity can be verified by
changing to the HOME directory and runningpython -m diffpy.pdfgui.tests.rundepsTo use PDFgui, you can simply typepdfgui, or run the following commandpython diffpy.pdfgui/src/diffpy/pdfgui/application/pdfgui.pyIf it shows some error like “This program needs access to the screen.”. For Mac, you could installpython.appfrom conda
(conda install python.app), then run as followspython.app diffpy.pdfgui/src/diffpy/pdfgui/application/pdfgui.pyWith Anaconda PDFgui can be later upgraded to the latest released
version usingconda update -c conda-forge diffpy.pdfguiWith other Python distributions the program can be upgraded to
the latest version as followseasy_install --upgrade diffpy.pdfguiIf you would like to use other Python distributions except Anaconda,
it is necessary to install the required software separately. As an
example, on Ubuntu Linux some of the required software can be
installed usingsudo apt-get install \
   python-setuptools python-wxtools python-numpy \
   python-matplotlibTo install the remaining packages see the installation instructions
at their respective web pages.Other softwarePDFgui can use an external structure viewer for displaying analyzed
structures.  We have tested with several structure viewers such asAtomEye,http://li.mit.edu/A/Graphics/A/PyMol,https://www.pymol.orgVESTA,http://jp-minerals.org/vesta/en/Other viewers should work as well, as long as they understand one of
the output structure formats supported by PDFgui.DEVELOPMENTPDFgui is an open-source software available in a git repository athttps://github.com/diffpy/diffpy.pdfgui.Feel free to fork the project and contribute.  To install PDFgui
in a development mode where the source files are used directly
rather than copied to a system directory, usepython setup.py develop --userCONTACTSFor more information on PDFgui please visit the project web-page:https://www.diffpy.org/products/pdfgui.htmlor email Prof. Simon Billinge atsb2896@columbia.edu