| Name | diffpy.pdfgui JSON |
| Version |
3.1.0
JSON |
| download |
| home_page | None |
| Summary | GUI for PDF simulation and structure refinement. |
| upload_time | 2025-02-17 23:42:16 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | <3.14,>=3.11 |
| license | None |
| keywords |
pdf
structure
refinement
gui
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
|Icon| |title|_
===============
.. |title| replace:: diffpy.pdfgui
.. _title: https://diffpy.github.io/diffpy.pdfgui
.. |Icon| image:: https://avatars.githubusercontent.com/diffpy
:target: https://diffpy.github.io/diffpy.pdfgui
:height: 100px
|PyPi| |Forge| |PythonVersion| |PR|
|CI| |Codecov| |Black| |Tracking|
.. |Black| image:: https://img.shields.io/badge/code_style-black-black
:target: https://github.com/psf/black
.. |CI| image:: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg
:target: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/matrix-and-codecov-on-merge-to-main.yml
.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.pdfgui/branch/main/graph/badge.svg
:target: https://codecov.io/gh/diffpy/diffpy.pdfgui
.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.pdfgui
:target: https://anaconda.org/conda-forge/diffpy.pdfgui
.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.pdfgui
:target: https://pypi.org/project/diffpy.pdfgui/
.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.pdfgui
:target: https://pypi.org/project/diffpy.pdfgui/
.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
:target: https://github.com/diffpy/diffpy.pdfgui/issues
Graphical user interface program for structure refinements to atomic
pair distribution function.
For users who do not have the expertise or necessity for command
line analysis, PDFgui is a convenient and easy to use graphical front
end for the PDFfit2 refinement program. It is capable of full-profile
fitting of the atomic pair distribution function (PDF) derived from x-ray
or neutron diffraction data and comes with built in graphical and structure
visualization capabilities.
PDFgui is a friendly interface to the 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 `this paper <http://dx.doi.org/10.1088/0953-8984/19/33/335219>`_.
For more information about diffpy.pdfgui, please consult our
`online documentation <https://diffpy.github.io/diffpy.pdfgui>`_.
Citation
--------
If you use diffpy.pdfgui in a scientific publication, we would like you to
cite this package as
C L Farrow, P Juhas, J W Liu, D Bryndin, E S Božin,
J Bloch, Th Proffen and S J L Billinge, PDFfit2 and PDFgui:
computer programs for studying nanostructure in crystals, J. Phys.:
Condens. Matter 19 (2007) 335219. doi:10.1088/0953-8984/19/33/335219
Installation
------------
Windows, macOS (non-Arm64), Linux
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
The preferred method is to use `Miniconda Python
<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
and install from the "conda-forge" channel of Conda packages.
Add the "conda-forge" channel by running the following command in a terminal: ::
conda config --add channels conda-forge
Create a new environment named ``diffpy.pdfgui_env`` and install ``diffpy.pdfgui``: ::
conda create -n diffpy.pdfgui_env diffpy.pdfgui
Activate the environment: ::
conda activate diffpy.pdfgui_env
Confirm that the installation was successful: ::
python -c "import diffpy.pdfgui; print(diffpy.pdfgui.__version__)"
macOS (Arm64)
~~~~~~~~~~~~~
Create a new conda environment ``diffpy.pdfgui_env``: ::
conda config --add channels conda-forge
conda create -n diffpy.pdfgui_env python=3.13
Activate the environment: ::
conda activate diffpy.pdfgui_env
It is necessary to get versions of pdffit2 built for Mac from Python package index (Pypi). To install
pdffit2 from Pypi using ``pip`` to download and install the latest version from `Python Package Index <https://pypi.python.org>`_: ::
conda install wxpython diffpy.utils matplotlib-base pycifrw
pip install diffpy.pdffit2
Now we want to install PDFgui from conda-forge: ::
conda install diffpy.pdfgui --no-deps
Build from source
~~~~~~~~~~~~~~~~~
For advanced users, obtain the source archive, and in the ``diffpy.pdffit2`` directory, run ::
conda create -n diffpy.pdffit2_env python=3.13 \
--file requirements/test.txt \
--file requirements/conda.txt \
--file requirements/build.txt
Activate the environment, build the package, and run unit tests by following commands sequentially: ::
conda activate diffpy.pdffit2_env
pip install . --no-deps
pytest
Getting Started
---------------
You may consult our `online documentation <https://diffpy.github.io/diffpy.pdfgui>`_ for tutorials and API references.
Support and Contribute
----------------------
`Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.pdfgui. Please join the diffpy.pdfgui users community by joining the Google group. The diffpy.pdfgui project welcomes your expertise and enthusiasm!
If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.pdfgui/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.pdfgui/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
Feel free to fork the project and contribute. To install diffpy.pdfgui
in a development mode, with its sources being directly used by Python
rather than copied to a package directory, use the following in the root
directory ::
pip install -e .
To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit
hooks.
1. Install pre-commit in your working environment by running ``conda install pre-commit``.
2. Initialize pre-commit (one time only) ``pre-commit install``.
Thereafter your code will be linted by black and isort and checked against flake8 before you can commit.
If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should
pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before
trying to commit again.
Improvements and fixes are always appreciated.
Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.pdfgui/blob/main/CODE_OF_CONDUCT.rst>`_.
Contact
-------
For more information on diffpy.pdfgui please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.
Raw data
{
"_id": null,
"home_page": null,
"name": "diffpy.pdfgui",
"maintainer": null,
"docs_url": null,
"requires_python": "<3.14,>=3.11",
"maintainer_email": "\"Simon J.L. Billinge group\" <simon.billinge@gmail.com>",
"keywords": "PDF structure refinement GUI",
"author": null,
"author_email": "\"Simon J.L. Billinge group\" <simon.billinge@gmail.com>",
"download_url": "https://files.pythonhosted.org/packages/ed/68/90ae7354cac48b11621d0a798e78b4832ce71ce224e3685304a84821e72e/diffpy_pdfgui-3.1.0.tar.gz",
"platform": null,
"description": "|Icon| |title|_\n===============\n\n.. |title| replace:: diffpy.pdfgui\n.. _title: https://diffpy.github.io/diffpy.pdfgui\n\n.. |Icon| image:: https://avatars.githubusercontent.com/diffpy\n :target: https://diffpy.github.io/diffpy.pdfgui\n :height: 100px\n\n|PyPi| |Forge| |PythonVersion| |PR|\n\n|CI| |Codecov| |Black| |Tracking|\n\n.. |Black| image:: https://img.shields.io/badge/code_style-black-black\n :target: https://github.com/psf/black\n\n.. |CI| image:: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg\n :target: https://github.com/diffpy/diffpy.pdfgui/actions/workflows/matrix-and-codecov-on-merge-to-main.yml\n\n.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.pdfgui/branch/main/graph/badge.svg\n :target: https://codecov.io/gh/diffpy/diffpy.pdfgui\n\n.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.pdfgui\n :target: https://anaconda.org/conda-forge/diffpy.pdfgui\n\n.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff\n\n.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.pdfgui\n :target: https://pypi.org/project/diffpy.pdfgui/\n\n.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.pdfgui\n :target: https://pypi.org/project/diffpy.pdfgui/\n\n.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue\n :target: https://github.com/diffpy/diffpy.pdfgui/issues\n\nGraphical user interface program for structure refinements to atomic\npair distribution function.\n\nFor users who do not have the expertise or necessity for command\nline analysis, PDFgui is a convenient and easy to use graphical front\nend for the PDFfit2 refinement program. It is capable of full-profile\nfitting of the atomic pair distribution function (PDF) derived from x-ray\nor neutron diffraction data and comes with built in graphical and structure\nvisualization capabilities.\n\nPDFgui is a friendly interface to the 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 `this paper <http://dx.doi.org/10.1088/0953-8984/19/33/335219>`_.\n\nFor more information about diffpy.pdfgui, please consult our\n`online documentation <https://diffpy.github.io/diffpy.pdfgui>`_.\n\nCitation\n--------\n\nIf you use diffpy.pdfgui in a scientific publication, we would like you to\ncite this package as\n\n C L Farrow, P Juhas, J W Liu, D Bryndin, E S Bo\u017ein,\n J Bloch, Th Proffen and S J L Billinge, PDFfit2 and PDFgui:\n computer programs for studying nanostructure in crystals, J. Phys.:\n Condens. Matter 19 (2007) 335219. doi:10.1088/0953-8984/19/33/335219\n\nInstallation\n------------\n\nWindows, macOS (non-Arm64), Linux\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nThe preferred method is to use `Miniconda Python\n<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_\nand install from the \"conda-forge\" channel of Conda packages.\n\nAdd the \"conda-forge\" channel by running the following command in a terminal: ::\n\n conda config --add channels conda-forge\n\nCreate a new environment named ``diffpy.pdfgui_env`` and install ``diffpy.pdfgui``: ::\n\n conda create -n diffpy.pdfgui_env diffpy.pdfgui\n\nActivate the environment: ::\n\n conda activate diffpy.pdfgui_env\n\nConfirm that the installation was successful: ::\n\n python -c \"import diffpy.pdfgui; print(diffpy.pdfgui.__version__)\"\n\nmacOS (Arm64)\n~~~~~~~~~~~~~\n\nCreate a new conda environment ``diffpy.pdfgui_env``: ::\n\n conda config --add channels conda-forge\n conda create -n diffpy.pdfgui_env python=3.13\n\nActivate the environment: ::\n\n conda activate diffpy.pdfgui_env\n\nIt is necessary to get versions of pdffit2 built for Mac from Python package index (Pypi). To install\npdffit2 from Pypi using ``pip`` to download and install the latest version from `Python Package Index <https://pypi.python.org>`_: ::\n\n conda install wxpython diffpy.utils matplotlib-base pycifrw\n pip install diffpy.pdffit2\n\nNow we want to install PDFgui from conda-forge: ::\n\n conda install diffpy.pdfgui --no-deps\n\n\nBuild from source\n~~~~~~~~~~~~~~~~~\n\nFor advanced users, obtain the source archive, and in the ``diffpy.pdffit2`` directory, run ::\n\n conda create -n diffpy.pdffit2_env python=3.13 \\\n --file requirements/test.txt \\\n --file requirements/conda.txt \\\n --file requirements/build.txt\n\nActivate the environment, build the package, and run unit tests by following commands sequentially: ::\n\n conda activate diffpy.pdffit2_env\n pip install . --no-deps\n pytest\n\nGetting Started\n---------------\n\nYou may consult our `online documentation <https://diffpy.github.io/diffpy.pdfgui>`_ for tutorials and API references.\n\nSupport and Contribute\n----------------------\n\n`Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.pdfgui. Please join the diffpy.pdfgui users community by joining the Google group. The diffpy.pdfgui project welcomes your expertise and enthusiasm!\n\nIf you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.pdfgui/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.pdfgui/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.\n\nFeel free to fork the project and contribute. To install diffpy.pdfgui\nin a development mode, with its sources being directly used by Python\nrather than copied to a package directory, use the following in the root\ndirectory ::\n\n pip install -e .\n\nTo ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit\nhooks.\n\n1. Install pre-commit in your working environment by running ``conda install pre-commit``.\n\n2. Initialize pre-commit (one time only) ``pre-commit install``.\n\nThereafter your code will be linted by black and isort and checked against flake8 before you can commit.\nIf it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should\npass after they are modified). If the flake8 test fails please see the error messages and fix them manually before\ntrying to commit again.\n\nImprovements and fixes are always appreciated.\n\nBefore contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.pdfgui/blob/main/CODE_OF_CONDUCT.rst>`_.\n\nContact\n-------\n\nFor more information on diffpy.pdfgui please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.\n",
"bugtrack_url": null,
"license": null,
"summary": "GUI for PDF simulation and structure refinement.",
"version": "3.1.0",
"project_urls": {
"Homepage": "https://github.com/diffpy/diffpy.pdfgui/",
"Issues": "https://github.com/diffpy/diffpy.pdfgui/issues/"
},
"split_keywords": [
"pdf",
"structure",
"refinement",
"gui"
],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "df3833afedd46bfbfd4d036d6ba9c19a2aac56c7d31b60d5929bc3b71c19f361",
"md5": "c1a92f67975e2b26967922be79fa012b",
"sha256": "6487a7f37a72a4c8ddc1557dc54c69273b3bb5e9503fc05c1d7108e114d5fb63"
},
"downloads": -1,
"filename": "diffpy.pdfgui-3.1.0-py3-none-any.whl",
"has_sig": false,
"md5_digest": "c1a92f67975e2b26967922be79fa012b",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": "<3.14,>=3.11",
"size": 807369,
"upload_time": "2025-02-17T23:42:14",
"upload_time_iso_8601": "2025-02-17T23:42:14.200975Z",
"url": "https://files.pythonhosted.org/packages/df/38/33afedd46bfbfd4d036d6ba9c19a2aac56c7d31b60d5929bc3b71c19f361/diffpy.pdfgui-3.1.0-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "ed6890ae7354cac48b11621d0a798e78b4832ce71ce224e3685304a84821e72e",
"md5": "9b3a9e8bd55b777b8bdbb8acf8c9c99c",
"sha256": "2ac7c32f2c3687a063757db4d035d4d309c80f05498f468a8b9fa77c91462c2f"
},
"downloads": -1,
"filename": "diffpy_pdfgui-3.1.0.tar.gz",
"has_sig": false,
"md5_digest": "9b3a9e8bd55b777b8bdbb8acf8c9c99c",
"packagetype": "sdist",
"python_version": "source",
"requires_python": "<3.14,>=3.11",
"size": 1698768,
"upload_time": "2025-02-17T23:42:16",
"upload_time_iso_8601": "2025-02-17T23:42:16.610751Z",
"url": "https://files.pythonhosted.org/packages/ed/68/90ae7354cac48b11621d0a798e78b4832ce71ce224e3685304a84821e72e/diffpy_pdfgui-3.1.0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-02-17 23:42:16",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "diffpy",
"github_project": "diffpy.pdfgui",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "diffpy.pdfgui"
}
