Recut - update REAMDE, remove unnecessary files, use GitHub release workflow

.github/ISSUE_TEMPLATE/bug_feature.md

@@ -0,0 +1,16 @@
+---
+name: Bug Report or Feature Request
+about: Report a bug or suggest a new feature!
+title: ""
+labels: ""
+assignees: ""
+---
+
+### Problem
+
+<!--
+For a bug report, please copy and paste any error messages from the application or command-line here.
+For a feature request, please state how the new functionality could benefit the community.
+-->
+
+### Proposed solution

.github/ISSUE_TEMPLATE/release_checklist.md

@@ -0,0 +1,22 @@
+---
+name: Release
+about: Checklist and communication channel for PyPI and GitHub release
+title: "Ready for <version-number> PyPI/GitHub release"
+labels: "release"
+assignees: ""
+---
+
+### Release checklist for GitHub contributors
+
+- [ ] All PRs/issues attached to the release are merged.
+- [ ] All the badges on the README are passing.
+- [ ] License information is verified as correct. If you are unsure, please comment below.
+- [ ] Locally rendered documentation contains all appropriate pages, including API references (check no modules are
+  missing), tutorials, and other human written text is up-to-date with any changes in the code.
+- [ ] Installation instructions in the README, documentation and on the website (e.g., diffpy.org) are updated and
+  tested
+- [ ] Successfully run any tutorial examples or do functional testing in some other way.
+- [ ] Grammar and writing quality have been checked (no typos).
+
+Please mention @sbillinge when you are ready for release. Include any additional comments necessary, such as
+version information and details about the pre-release.

.github/workflows/build-wheel-release-upload.yml

@@ -0,0 +1,16 @@
+name: Release (GitHub/PyPI)
+
+on:
+  workflow_dispatch:
+  push:
+    tags:
+      - '*'  # Trigger on all tags initially, but tag and release privilege are verified in _build-wheel-release-upload.yml
+
+jobs:
+  release:
+    uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0
+    with:
+      project: diffpy.srmise
+    secrets:
+      PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
+      PAT_TOKEN: ${{ secrets.PAT_TOKEN }}

MANIFEST.in

@@ -1,11 +1,12 @@
-recursive-include diffpy *.py
-include AUTHORS.txt LICENSE*.txt README.rst
-exclude MANIFEST.in
-include diffpy/srmise/version.cfg
+graft src
+graft tests
+graft requirements
 
-recursive-include doc/examples *.py *.gr *.srmise *.pwa *.dat *.png
-include doc/examples/README
+include AUTHORS.rst LICENSE*.rst README.rst
 
-recursive-include doc/manual/source *.rst *.txt
-include doc/manual/source/conf.py
-include doc/manual/Makefile
+# Exclude all bytecode files and __pycache__ directories
+global-exclude *.py[cod]  # Exclude all .pyc, .pyo, and .pyd files.
+global-exclude .DS_Store  # Exclude Mac filesystem artifacts.
+global-exclude __pycache__  # Exclude Python cache directories.
+global-exclude .git*  # Exclude git files and directories.
+global-exclude .idea  # Exclude PyCharm project settings.

README.rst

@@ -72,7 +72,6 @@ must be specified.
 
 For more information about the diffpy.srmise library, please consult our `online documentation <https://diffpy.github.io/diffpy.srmise>`_.
 
-
 Citation
 --------
 
@@ -99,14 +98,16 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.srmise_env`` ::
 
-        conda create -n diffpy.srmise_env python=3
+        conda create -n diffpy.srmise_env diffpy.srmise
         conda activate diffpy.srmise_env
 
-Then, to fully install ``diffpy.srmise`` in our active environment, run ::
+To confirm that the installation was successful, type ::
+
+        python -c "import diffpy.srmise; print(diffpy.srmise.__version__)"
 
-        conda install diffpy.srmise
+The output should print the latest version displayed on the badges above.
 
-Another option is to use ``pip`` to download and install the latest release from
+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.srmise_env`` environment, type ::
 
@@ -118,6 +119,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.srmise>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 

doc/make.bat

@@ -1,36 +1,36 @@
-@ECHO OFF
-
-pushd %~dp0
-
-REM Command file for Sphinx documentation
-
-if "%SPHINXBUILD%" == "" (
-	set SPHINXBUILD=sphinx-build
-)
-set SOURCEDIR=source
-set BUILDDIR=build
-set SPHINXPROJ=PackagingScientificPython
-
-if "%1" == "" goto help
-
-%SPHINXBUILD% >NUL 2>NUL
-if errorlevel 9009 (
-	echo.
-	echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
-	echo.installed, then set the SPHINXBUILD environment variable to point
-	echo.to the full path of the 'sphinx-build' executable. Alternatively you
-	echo.may add the Sphinx directory to PATH.
-	echo.
-	echo.If you don't have Sphinx installed, grab it from
-	echo.http://sphinx-doc.org/
-	exit /b 1
-)
-
-%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS%
-goto end
-
-:help
-%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS%
-
-:end
-popd
+@ECHO OFF
+
+pushd %~dp0
+
+REM Command file for Sphinx documentation
+
+if "%SPHINXBUILD%" == "" (
+	set SPHINXBUILD=sphinx-build
+)
+set SOURCEDIR=source
+set BUILDDIR=build
+set SPHINXPROJ=PackagingScientificPython
+
+if "%1" == "" goto help
+
+%SPHINXBUILD% >NUL 2>NUL
+if errorlevel 9009 (
+	echo.
+	echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
+	echo.installed, then set the SPHINXBUILD environment variable to point
+	echo.to the full path of the 'sphinx-build' executable. Alternatively you
+	echo.may add the Sphinx directory to PATH.
+	echo.
+	echo.If you don't have Sphinx installed, grab it from
+	echo.http://sphinx-doc.org/
+	exit /b 1
+)
+
+%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS%
+goto end
+
+:help
+%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS%
+
+:end
+popd

doc/source/index.rst

@@ -23,7 +23,7 @@ https://github.com/diffpy/diffpy.srmise/graphs/contributors.
 Installation
 ============
 
-See the `README <https://github.com/diffpy/diffpy.srmise/blob/main/README.rst>`_
+See the `README <https://github.com/diffpy/diffpy.srmise#installation>`_
 file included with the distribution.
 
 =================