From 4debd5ca4a1f8c3c5ee4d68d600c778fb51498f3 Mon Sep 17 00:00:00 2001 From: Zhi Ming Xu Date: Fri, 3 Oct 2025 12:55:15 -0400 Subject: [PATCH 1/4] skpkg: migrate readme.rst --- README.rst | 94 ++++++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 73 insertions(+), 21 deletions(-) diff --git a/README.rst b/README.rst index b9418be..7baf7cc 100644 --- a/README.rst +++ b/README.rst @@ -1,36 +1,88 @@ -dpx.confutils -======================================================================== +|Icon| |title|_ +=============== -Package for processing configurations +.. |title| replace:: diffpy.srxconfutils +.. _title: https://diffpy.github.io/diffpy.srxconfutils +.. |Icon| image:: https://avatars.githubusercontent.com/diffpy + :target: https://diffpy.github.io/diffpy.srxconfutils + :height: 100px -REQUIREMENTS ------------------------------------------------------------------------- +|PythonVersion| |PR| -The dpx.confutils requires Python 2.7 and the following software: +|Black| |Tracking| -* ``numpy`` -* ``traits`` +.. |Black| image:: https://img.shields.io/badge/code_style-black-black + :target: https://github.com/psf/black +.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff + :target: https://github.com/diffpy/diffpy.srxconfutils/pulls -INSTALLATION ------------------------------------------------------------------------- +.. |PythonVersion| image:: https://img.shields.io/badge/python-3.11%20|%203.12%20|%203.13-blue -We are going to release conda package for all platform. For general user -please use the installation file and install software. For developor, -you can install dpx.confutils using +.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue + :target: https://github.com/diffpy/diffpy.srxconfutils/issues - python setup.py install +Configuration utilities for diffpy project. Part of xPDFsuite. -Note: the dependency is not specified in the setup.py. You need to install -them yourself. You can use Anaconda or other python environment. +* LONGER DESCRIPTION HERE +For more information about the diffpy.srxconfutils library, please consult our `online documentation `_. -CONTACTS ------------------------------------------------------------------------- +Citation +-------- -For more information on diffpy.Structure please visit the project web-page +If you use diffpy.srxconfutils in a scientific publication, we would like you to cite this package as -http://www.diffpy.org/ + diffpy.srxconfutils Package, https://github.com/diffpy/diffpy.srxconfutils -or email Prof. Simon Billinge at sb2896@columbia.edu. +Installation +------------ + +Assuming you have a wheel file in the current working directory, in an active conda environment please type + + pip install ./diffpy.srxconfutils-VERSION.whl + +where you replace VERSION with the actual version you have so the command matches the filename of the +wheel file you have. + +The commands to create and activate the conda environment with name "conf-env" is + + conda create -n conf-env python=3.13 + conda activate conf-env + +If you don't have conda installed, we recomment you install `miniconda +`_ +To install this software from a Python wheel distribution format execute + + pip install ./diffpy.srxconfutils-VERSION.whl + +If you prefer to install from sources, after installing the dependencies, obtain the source archive from +`GitHub `_. Once installed, ``cd`` into your ``diffpy.srxconfutils`` directory +and run the following :: + + pip install . + +This package also provides command-line utilities. To check the software has been installed correctly, type :: + + diffpy.srxconfutils --version + +You can also type the following command to verify the installation. :: + + python -c "import diffpy.srxconfutils; print(diffpy.srxconfutils.__version__)" + + +To view the basic usage and available commands, type :: + + diffpy.srxconfutils -h + + +Contact +------- + +For more information on diffpy.srxconfutils please visit the project `web-page `_ or email Simon J.L. Billinge group at sb2896@columbia.edu. + +Acknowledgements +---------------- + +``diffpy.srxconfutils`` is built and maintained with `scikit-package `_. From 2a9c9751baa306eb25ee16193075f97363446a04 Mon Sep 17 00:00:00 2001 From: Zhi Ming Xu Date: Fri, 3 Oct 2025 12:59:04 -0400 Subject: [PATCH 2/4] chore: add --file command mention to readme.rst --- README.rst | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/README.rst b/README.rst index 7baf7cc..3802fd2 100644 --- a/README.rst +++ b/README.rst @@ -57,8 +57,17 @@ To install this software from a Python wheel distribution format execute pip install ./diffpy.srxconfutils-VERSION.whl -If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.srxconfutils`` directory +If you are a developer, you can also install this package from sources. First, obtain the source archive +from `GitHub `_. +Install the packages in ``./requirements/conda.txt`` and ``./requirements/tests.txt`` +using the `--file`` command: + + conda activate conf-env + conda install --file ./requirements/conda.txt + conda install --file ./requirements/tests.txt + pip install -e . # assuming you are in the top level directory of the package + +After installing the dependencies, ``cd`` into your ``diffpy.srxconfutils`` directory and run the following :: pip install . From a02354ab7af957ea890d1ba10f1be7f2a259a22e Mon Sep 17 00:00:00 2001 From: Zhi Ming Xu Date: Fri, 3 Oct 2025 12:59:54 -0400 Subject: [PATCH 3/4] chore: delete the 'longer descriptions' line --- README.rst | 2 -- 1 file changed, 2 deletions(-) diff --git a/README.rst b/README.rst index 3802fd2..9dfaf3c 100644 --- a/README.rst +++ b/README.rst @@ -25,8 +25,6 @@ Configuration utilities for diffpy project. Part of xPDFsuite. -* LONGER DESCRIPTION HERE - For more information about the diffpy.srxconfutils library, please consult our `online documentation `_. Citation From 02709547db4a8c05d55530805e1835c0506d5033 Mon Sep 17 00:00:00 2001 From: Zhi Ming Xu Date: Sun, 5 Oct 2025 19:09:22 -0400 Subject: [PATCH 4/4] chore: update readme file --- README.rst | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/README.rst b/README.rst index 9dfaf3c..8a852ff 100644 --- a/README.rst +++ b/README.rst @@ -32,10 +32,18 @@ Citation If you use diffpy.srxconfutils in a scientific publication, we would like you to cite this package as - diffpy.srxconfutils Package, https://github.com/diffpy/diffpy.srxconfutils + Xiaohao Yang, Pavol Juhas, Christopher L. Farrow and Simon J. L. Billinge, xPDFsuite: an end-to-end + software solution for high throughput pair distribution function transformation, visualization and + analysis, arXiv 1402.3163 (2014) Installation ------------ +``diffpy.srxconfutils`` is normally installed as part of the ``xpdfsuite`` software, so please refer to the +installation instructions detailed in the ``README.rst`` file of ``xpdfsuite`` `here `_. + +Independent Installation +------------------------ +You can also install ``diffpy.srxconfutils`` independently for yourself. Assuming you have a wheel file in the current working directory, in an active conda environment please type