.. image:: https://travis-ci.org/diffpy/diffpy.pdfgui.svg?branch=master
:target: https://travis-ci.org/diffpy/diffpy.pdfgui
.. image:: https://codecov.io/gh/diffpy/diffpy.pdfgui/branch/master/graph/badge.svg
:target: https://codecov.io/gh/diffpy/diffpy.pdfgui
PDFgui
========================================================================
Graphical 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.
REQUIREMENTS
------------------------------------------------------------------------
PDFgui 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 packages
* wxpython - graphical user interface toolkit for Python
* numpy - library for scientific computing with Python
* matplotlib - Python 2D plotting library
* diffpy.pdffit2 - computational engine for PDFgui,
https://github.com/diffpy/diffpy.pdffit2
* diffpy.structure - simple storage and manipulation of atomic
structures, https://github.com/diffpy/diffpy.structure
* diffpy.utils - shared helper utilities for wx GUI,
https://github.com/diffpy/diffpy.utils
We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
which 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.
INSTALLATION
------------------------------------------------------------------------
The preferred method is to use Anaconda Python and install from the
"conda-forge" channel of Anaconda packages. `pdfgui` can be installed with `conda` ::
conda install -c conda-forge diffpy.pdfgui
PDFgui 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 place ::
conda install -c conda-forge diffpy.utils diffpy.pdffit2 matplotlib wxpython
Then you are ready to install diffpy.pdfgui from source codes::
python setup.py install
By default the files are installed to standard system directories,
which may require the use of ``sudo`` for write privileges. If
administrator (root) access is not available, see the output from
``python setup.py install --help`` for 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 running ::
python -m diffpy.pdfgui.tests.rundeps
To use PDFgui, you can simply type `pdfgui`, or run the following command ::
python diffpy.pdfgui/src/diffpy/pdfgui/application/pdfgui.py
If it shows some error like "This program needs access to the screen.". For Mac, you could install `python.app` from conda
(`conda install python.app`), then run as follows ::
python.app diffpy.pdfgui/src/diffpy/pdfgui/application/pdfgui.py
With Anaconda PDFgui can be later upgraded to the latest released
version using ::
conda update -c conda-forge diffpy.pdfgui
With other Python distributions the program can be upgraded to
the latest version as follows ::
easy_install --upgrade diffpy.pdfgui
If 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 using ::
sudo apt-get install \
python-setuptools python-wxtools python-numpy \
python-matplotlib
To install the remaining packages see the installation instructions
at their respective web pages.
Other software
````````````````````````````````````````````````````````````````````````
PDFgui can use an external structure viewer for displaying analyzed
structures. We have tested with several structure viewers such as
* AtomEye, http://li.mit.edu/A/Graphics/A/
* PyMol, https://www.pymol.org
* VESTA, 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.
DEVELOPMENT
------------------------------------------------------------------------
PDFgui is an open-source software available in a git repository at
https://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, use ::
python setup.py develop --user
CONTACTS
------------------------------------------------------------------------
For more information on PDFgui please visit the project web-page:
https://www.diffpy.org/products/pdfgui.html
or email Prof. Simon Billinge at sb2896@columbia.edu
Raw data
{
"_id": null,
"home_page": "https://github.com/diffpy/diffpy.pdfgui",
"name": "diffpy.pdfgui",
"maintainer": "Pavol Juhas",
"docs_url": null,
"requires_python": "",
"maintainer_email": "pavol.juhas@gmail.com",
"keywords": "PDF structure refinement GUI",
"author": "Simon J.L. Billinge",
"author_email": "sb2896@columbia.edu",
"download_url": "https://files.pythonhosted.org/packages/b5/e2/fb08e5b8453a32dfcc1ac856dfc818c3d4a0662d3cb24d90909af62545bc/diffpy.pdfgui-3.0.5.tar.gz",
"platform": null,
"description": ".. image:: https://travis-ci.org/diffpy/diffpy.pdfgui.svg?branch=master\n :target: https://travis-ci.org/diffpy/diffpy.pdfgui\n\n.. image:: https://codecov.io/gh/diffpy/diffpy.pdfgui/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/diffpy/diffpy.pdfgui\n\n\nPDFgui\n========================================================================\n\nGraphical user interface program for structure refinements to atomic\npair distribution function.\n\nPDFgui is a friendly interface to PDFfit2 refinement engine, with many\npowerful extensions. To get started, please open the manual from the\nhelp menu and follow the tutorial instructions. A detailed description\nis available in the doc/Farrow-jpcm-2007.pdf paper.\n\n\nREQUIREMENTS\n------------------------------------------------------------------------\n\nPDFgui requires Python 3.8+ or 2.7 and several third-party\nlibraries that are used by PDFgui and its components.\n\n* setuptools - tools for installing Python packages\n* wxpython - graphical user interface toolkit for Python\n* numpy - library for scientific computing with Python\n* matplotlib - Python 2D plotting library\n* diffpy.pdffit2 - computational engine for PDFgui,\n https://github.com/diffpy/diffpy.pdffit2\n* diffpy.structure - simple storage and manipulation of atomic\n structures, https://github.com/diffpy/diffpy.structure\n* diffpy.utils - shared helper utilities for wx GUI,\n https://github.com/diffpy/diffpy.utils\n\nWe recommend to use `Anaconda Python <https://www.anaconda.com/download>`_\nwhich allows to conveniently install PDFgui and all its software\ndependencies with a single command.\n\nPlease note that the Python3 PDFgui will read .ddp3 files. It is also\npossible for it to read .ddp files that were saved by the Python2 PDFgui\nbut it will sometimes fail to read these. We are working on a solution\nthat will be available in a future version.\n\nINSTALLATION\n------------------------------------------------------------------------\n\nThe preferred method is to use Anaconda Python and install from the\n\"conda-forge\" channel of Anaconda packages. `pdfgui` can be installed with `conda` ::\n\n conda install -c conda-forge diffpy.pdfgui\n\nPDFgui can be then started from a terminal (\"Anaconda Prompt\" on\nWindows) by executing the \"pdfgui\" program. An alternative\nmethod on Windows is to start PDFgui through the DiffPy start menu.\n\nIf you don't use Anaconda or prefer to install from sources, make\nsure the required software is all in place ::\n\n conda install -c conda-forge diffpy.utils diffpy.pdffit2 matplotlib wxpython\n\nThen you are ready to install diffpy.pdfgui from source codes::\n\n python setup.py install\n\nBy default the files are installed to standard system directories,\nwhich may require the use of ``sudo`` for write privileges. If\nadministrator (root) access is not available, see the output from\n``python setup.py install --help`` for options to install as a regular\nuser to user-writable locations. Note that installation to non-standard\ndirectories may require adjustments to the PATH and PYTHONPATH\nenvironment variables. The installation integrity can be verified by\nchanging to the HOME directory and running ::\n\n python -m diffpy.pdfgui.tests.rundeps\n\nTo use PDFgui, you can simply type `pdfgui`, or run the following command ::\n\n python diffpy.pdfgui/src/diffpy/pdfgui/application/pdfgui.py\n\nIf it shows some error like \"This program needs access to the screen.\". For Mac, you could install `python.app` from conda\n(`conda install python.app`), then run as follows ::\n\n python.app diffpy.pdfgui/src/diffpy/pdfgui/application/pdfgui.py\n\nWith Anaconda PDFgui can be later upgraded to the latest released\nversion using ::\n\n conda update -c conda-forge diffpy.pdfgui\n\nWith other Python distributions the program can be upgraded to\nthe latest version as follows ::\n\n easy_install --upgrade diffpy.pdfgui\n\nIf you would like to use other Python distributions except Anaconda,\nit is necessary to install the required software separately. As an\nexample, on Ubuntu Linux some of the required software can be\ninstalled using ::\n\n sudo apt-get install \\\n python-setuptools python-wxtools python-numpy \\\n python-matplotlib\n\nTo install the remaining packages see the installation instructions\nat their respective web pages.\n\nOther software\n````````````````````````````````````````````````````````````````````````\n\nPDFgui can use an external structure viewer for displaying analyzed\nstructures. We have tested with several structure viewers such as\n\n* AtomEye, http://li.mit.edu/A/Graphics/A/\n* PyMol, https://www.pymol.org\n* VESTA, http://jp-minerals.org/vesta/en/\n\nOther viewers should work as well, as long as they understand one of\nthe output structure formats supported by PDFgui.\n\n\nDEVELOPMENT\n------------------------------------------------------------------------\n\nPDFgui is an open-source software available in a git repository at\nhttps://github.com/diffpy/diffpy.pdfgui.\n\nFeel free to fork the project and contribute. To install PDFgui\nin a development mode where the source files are used directly\nrather than copied to a system directory, use ::\n\n python setup.py develop --user\n\n\nCONTACTS\n------------------------------------------------------------------------\n\nFor more information on PDFgui please visit the project web-page:\n\nhttps://www.diffpy.org/products/pdfgui.html\n\nor email Prof. Simon Billinge at sb2896@columbia.edu\n",
"bugtrack_url": null,
"license": "BSD",
"summary": "GUI for PDF simulation and structure refinement.",
"version": "3.0.5",
"project_urls": {
"Homepage": "https://github.com/diffpy/diffpy.pdfgui"
},
"split_keywords": [
"pdf",
"structure",
"refinement",
"gui"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "b5e2fb08e5b8453a32dfcc1ac856dfc818c3d4a0662d3cb24d90909af62545bc",
"md5": "03735482f395ed4e34b30f63fe23d33c",
"sha256": "ecc1b47a1f76e329869aaf2cfccee16406d3d651a354b9dac841b9164017e5a7"
},
"downloads": -1,
"filename": "diffpy.pdfgui-3.0.5.tar.gz",
"has_sig": false,
"md5_digest": "03735482f395ed4e34b30f63fe23d33c",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 8303727,
"upload_time": "2024-01-24T23:49:13",
"upload_time_iso_8601": "2024-01-24T23:49:13.238142Z",
"url": "https://files.pythonhosted.org/packages/b5/e2/fb08e5b8453a32dfcc1ac856dfc818c3d4a0662d3cb24d90909af62545bc/diffpy.pdfgui-3.0.5.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-01-24 23:49:13",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "diffpy",
"github_project": "diffpy.pdfgui",
"travis_ci": true,
"coveralls": true,
"github_actions": false,
"lcname": "diffpy.pdfgui"
}
JSON
