Merge branch 'main' of https://github.com/diffpy/diffpy.snmf into doc

Author: Filippo Ballerini

.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 +1,18 @@
+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:
+    permissions:
+      contents: write
+    uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0
+    with:
+      project: diffpy.snmf
+    secrets:
+      PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }}
+      PAT_TOKEN: ${{ secrets.PAT_TOKEN }}

.github/workflows/publish-docs-on-release.yml

@@ -4,6 +4,36 @@ Release Notes
 
 .. current developments
 
+0.1.3
+=====
+
+**Fixed:**
+
+* Updated REAMDE instructions for pip and conda-forge install
+* Updated REAMDE instructions to check for successful installation
+
+
+0.1.2
+=====
+
+**Added:**
+
+* Use GitHub Actions to build, release, upload to PyPI
+* Added issue template for PyPI/GitHub release
+
+**Changed:**
+
+* Added tag check for release
+* citation from arXiv to npj Comput Mater in docs
+
+**Fixed:**
+
+* Python version from 3.9 to 3.12 in CI news item
+* tests folder at the root of the repo
+* re-cookiecuter repo to groupd's package standard
+* Add pip dependencies under pip.txt and conda dependencies under conda.txt
+
+
 0.1.0
 =====
 

CHANGELOG.rst

@@ -61,7 +61,6 @@ by citing the following paper in your publication:
    <https://doi.org/10.1038/s41524-024-01377-5>`__,
    *npj Comput Mater* **10**, 193 (2024).
 
-
 Installation
 ------------
 
@@ -76,14 +75,16 @@ 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.snmf_env`` ::
 
-        conda create -n diffpy.snmf_env python=3
+        conda create -n diffpy.snmf_env diffpy.snmf
         conda activate diffpy.snmf_env
 
-Then, to fully install ``diffpy.snmf`` in our active environment, run ::
+To confirm that the installation was successful, type ::
+
+        python -c "import diffpy.snmf; print(diffpy.snmf.__version__)"
 
-        conda install diffpy.snmf
+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.snmf_env`` environment, type ::
 
@@ -95,6 +96,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.snmf>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 

README.rst

@@ -16,7 +16,8 @@
 
 **Fixed:**
 
-* re-cookiecuter repo to groupd's package standard
+* Add entry point to the application
+* Fix CLI bug due to typo
 
 **Security:**
 

news/citation.rst

@@ -16,7 +16,7 @@
 
 **Fixed:**
 
-* Python version from 3.9 to 3.12 in CI news item
+* Include GitHub Issues templates for bug report and feature request
 
 **Security:**