Merge pull request #39 from Tieqiong/workflow

add PR test workflow and issue templates

Author: sbillinge

Diff for: .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

Diff for: .github/ISSUE_TEMPLATE/release_checklist.md

@@ -0,0 +1,46 @@
+---
+name: Release
+about: Checklist and communication channel for PyPI and GitHub release
+title: "Ready for <version-number> PyPI/GitHub release"
+labels: "release"
+assignees: ""
+---
+
+### PyPI/GitHub rc-release preparation checklist:
+
+- [ ] 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 the website (e.g., diffpy.org) are updated.
+- [ ] Successfully run any tutorial examples or do functional testing with the latest Python version.
+- [ ] Grammar and writing quality are checked (no typos).
+- [ ] Install `pip install build twine`, run `python -m build` and `twine check dist/*` to ensure that the package can be built and is correctly formatted for PyPI release.
+
+Please mention @sbillinge here when you are ready for PyPI/GitHub release. Include any additional comments necessary, such as version information and details about the pre-release here:
+
+### PyPI/GitHub full-release preparation checklist:
+
+- [ ] Create a new conda environment and install the rc from PyPI (`pip install <package-name>==??`)
+- [ ] License information on PyPI is correct.
+- [ ] Docs are deployed successfully to `https://www.diffpy.org/<package-name>`.
+- [ ] Successfully run all tests, tutorial examples or do functional testing.
+
+Please let @sbillinge know that all checks are done and the package is ready for full release.
+
+### conda-forge release preparation checklist:
+
+<!-- After @sbillinge releases the PyPI package, please check the following when creating a PR for conda-forge release.-->
+
+- [ ] Ensure that the full release has appeared on PyPI successfully.
+- [ ] New package dependencies listed in `conda.txt` and `test.txt` are added to `meta.yaml` in the feedstock.
+- [ ] Close any open issues on the feedstock. Reach out to @bobleesj if you have questions.
+- [ ] Tag @sbillinge and @bobleesj for conda-forge release.
+
+### Post-release checklist
+
+<!-- Before closing this issue, please complete the following: -->
+
+- [ ] Run tutorial examples and conduct functional testing using the installation guide in the README. Attach screenshots/results as comments.
+- [ ] Documentation (README, tutorials, API references, and websites) is deployed without broken links or missing figures.

Diff for: .github/workflows/tests-on-pr.yml

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+name: Tests on PR
+
+on:
+  push:
+    branches:
+      - main
+      - cookie
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  validate:
+    defaults:
+      run:
+        shell: bash -l {0}
+
+    runs-on: ubuntu-latest
+    steps:
+      - name: Check out diffpy.srreal
+        uses: actions/checkout@v4
+
+      - name: Initialize miniconda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: test
+          auto-update-conda: true
+          environment-file: environment.yml
+          auto-activate-base: false
+          python-version: 3.12
+
+      - name: Conda config
+        run: >-
+          conda config --set always_yes yes
+          --set changeps1 no
+
+      - name: Install diffpy.srreal and requirements
+        run: |
+          conda install --file requirements/test.txt
+          conda install --file requirements/conda.txt
+          python -m pip install . --no-deps
+
+      - name: Validate diffpy.pdfgui
+        run: python -m diffpy.srreal.tests.run

Diff for: environment.yml

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+name: diffpy.pdfgui
+channels:
+  - conda-forge
+dependencies:
+  - python=3
+  - pip

Diff for: requirements/conda.txt

@@ -1,5 +1,6 @@
 boost
 numpy
+libdiffpy
 setuptools
 diffpy.structure
 periodictable