skpkg: add CHAGELOG.rst, README.rst, license, update pyproject.toml

Author: stevenhua0320

CHANGELOG.rst

@@ -3,71 +3,3 @@ Release notes
 =============
 
 .. current developments
-
-1.5.1
-=====
-
-**Fixed:**
-
-* Fixed `SystemError` and `MemoryError` for `redirect_stdout` on Windows with Python 3.13.
-
-**Removed:**
-
-* Removed `restore_stdout` function and wrapper.
-
-
-1.5.0
-=====
-
-**Added:**
-
-* Python 3.11, 3.12 support
-* Option to skip printing of introductory information when initializing the `PdfFit` class.
-* Added additional runtime linker flags in `CustomBuildExt.run` to embed the `RPATH` flags for the built extensions.
-* Support for retrieving GSL configuration from `CONDA_PREFIX`/ `GSL_PATH` on all platforms.
-* Separate installation instruction for macOS (Arm64) in READEM
-* Added `restore_stdout` function and wrapper.
-* Added Python 3.13 support.
-
-**Changed:**
-
-* Changed setup.py to lazy evaluate gsl installation.
-* Documentation brought up to date
-* Merged the GSL configuration logic in `setup.py`.
-* Changed `pytest` `capture_output` fixture. Now automatically restores `sys.stdout`.
-
-**Fixed:**
-
-* remove older conda-recipe files
-* moved the tests directory from src to the root using conftest.py.
-* fixed a circular import bug during " pip install ." in GitHub CI.
-* renamed .py files under tests to snake_case.
-* add PyPI packages under pip.txt
-* re-cookiecutter to group's package standard
-* Fix missing `__date__`, use PyPI release date.
-* Fixed `SystemError` when running `pytest` on Windows with Python 3.13.
-
-**Removed:**
-
-* Python <= 3.10 support
-* Six dependency and py2 support
-
-
-1.4.2
-=====
-
-**Added:**
-
-* Support for Python 3.11, 3.12
-
-**Changed:**
-
-* No notable functional changes from 1.4.1
-
-1.4.4rc0
-========
-
-**Fixed:**
-
-* Code linted to group flake8 standards
-* Package structure moved to diffpy standard structure

README.rst

@@ -25,6 +25,7 @@
         :target: https://anaconda.org/conda-forge/diffpy.pdffit2
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
+        :target: https://github.com/diffpy/diffpy.pdffit2/pulls
 
 .. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.pdffit2
         :target: https://pypi.org/project/diffpy.pdffit2/
@@ -78,11 +79,6 @@ If you use diffpy.pdffit2 in a scientific publication, we would like you to cite
 Installation
 ------------
 
-diffpy.pdffit2 supports Python 3.11, 3.12, and 3.13.
-
-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.
@@ -97,34 +93,32 @@ The following creates and activates a new environment named ``diffpy.pdffit2_env
         conda create -n diffpy.pdffit2_env diffpy.pdffit2
         conda activate diffpy.pdffit2_env
 
-To confirm that the installation was successful, type ::
-
-        python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"
-
-macOS (Arm64)
-~~~~~~~~~~~~~
+The output should print the latest version displayed on the badges above.
 
-Create a new conda environment ``diffpy.pdffit2_env``: ::
+If the above does not work, you can use ``pip`` to download and install the latest release from
+`Python Package Index <https://pypi.python.org>`_.
+To install using ``pip`` into your ``diffpy.pdffit2_env`` environment, type ::
 
-        conda create -n diffpy.pdffit2_env python=3.13
+        pip install diffpy.pdffit2
 
-Activate the environment: ::
+If you prefer to install from sources, after installing the dependencies, obtain the source archive from
+`GitHub <https://github.com/diffpy/diffpy.pdffit2/>`_. Once installed, ``cd`` into your ``diffpy.pdffit2`` directory
+and run the following ::
 
-        conda activate diffpy.pdffit2_env
+        pip install .
 
-Install pdffit2 using ``pip`` to download and install the latest version from `Python Package Index <https://pypi.python.org>`_: ::
+This package also provides command-line utilities. To check the software has been installed correctly, type ::
 
-        pip install diffpy.pdffit2
+        diffpy.pdffit2 --version
 
-To confirm that the installation was successful, type ::
+You can also type the following command to verify the installation. ::
 
         python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"
 
-If you prefer to install from sources, after installing the dependencies, obtain the source archive from
-`GitHub <https://github.com/diffpy/diffpy.pdffit2/>`_. Once installed, ``cd`` into your ``diffpy.pdffit2`` directory
-and run the following ::
 
-        pip install .
+To view the basic usage and available commands, type ::
+
+        diffpy.pdffit2 -h
 
 Getting Started
 ---------------
@@ -170,7 +164,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.pdffit2/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.pdffit2/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Contact
 -------

docs/source/license.rst

@@ -25,32 +25,26 @@ For more information please visit the project web-page:
 or email Prof. Simon Billinge at [email protected]
 
 Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions
-are met:
-
-  * Redistributions of source code must retain the above copyright
-    notice, this list of conditions and the following disclaimer.
-
-  * Redistributions in binary form must reproduce the above copyright
-    notice, this list of conditions and the following disclaimer in the
-    documentation and/or other materials provided with the distribution.
-
-  * Neither the name of the copyright holder nor the names of its
-    contributors may be used to endorse or promote products derived from
-    this software without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY COPYRIGHT HOLDER "AS IS".  COPYRIGHT HOLDER
-EXPRESSLY DISCLAIMS ANY AND ALL WARRANTIES AND CONDITIONS, EITHER
-EXPRESS OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
-WARRANTIES OF MERCHANTABILITY, TITLE, FITNESS, ADEQUACY OR SUITABILITY
-FOR A PARTICULAR PURPOSE, AND ANY WARRANTIES OF FREEDOM FROM
-INFRINGEMENT OF ANY DOMESTIC OR FOREIGN PATENT, COPYRIGHTS, TRADE
-SECRETS OR OTHER PROPRIETARY RIGHTS OF ANY PARTY.  IN NO EVENT SHALL
-COPYRIGHT HOLDER BE LIABLE TO ANY PARTY FOR ANY DIRECT, INDIRECT,
-INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
-NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF
-USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
-ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF
-THIS SOFTWARE OR RELATING TO THIS AGREEMENT, EVEN IF ADVISED OF THE
-POSSIBILITY OF SUCH DAMAGE.
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

pyproject.toml

@@ -48,6 +48,9 @@ include = ["*"]  # package names should match these glob patterns (["*"] by defa
 exclude = []  # exclude packages matching these glob patterns (empty by default)
 namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
+[project.scripts]
+diffpy-pdffit2 = "diffpy.pdffit2_app:main"
+
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/pip.txt"]}