CI: Add GitHub Actions workflows and issue templates

.github/ISSUE_TEMPLATE/bug_report.yml

@@ -0,0 +1,51 @@
+name: 🐛 Bug report
+description: Report a bug currently impacting orca_python.
+title: "BUG: "
+labels: ["bug"]
+
+body:
+- type: markdown
+  attributes:
+    value: >
+      #### You can see if the bug has already been addressed by searching
+      through the open and closed [issues](https://github.com/ayrna/orca_python/issues?q=is%3Aissue).
+- type: textarea
+  attributes:
+    label: Describe the bug
+    description: >
+      A clear and concise description of what the bug is.
+  validations:
+    required: true
+- type: textarea
+  attributes:
+    label: Steps/Code to reproduce the bug
+    description: |
+      Please include a [minimal reproducible example](https://stackoverflow.com/help/mcve) so users can reproduce the error when running it. Be as succinct as possible, and do not depend on external data files.
+
+      If the code is too long, feel free to put it in a public [gist](https://gist.github.com) and link it in the issue.
+    placeholder: |
+      ```python
+      Your code here. placing your code between three backticks will format it like the above example.
+      ```
+- type: textarea
+  attributes:
+    label: Expected results
+    description: >
+      Please provide a clear and concise description of the expected results or paste the correct output if available.
+    placeholder: >
+      For example: No error is thrown, or y_name1 == y_name2.
+  validations:
+    required: true
+- type: textarea
+  attributes:
+    label: Actual results
+    description: |
+      Please provide a clear and concise description of the actual seen results or paste the incorrect output if available.
+
+      If you observe an error, please paste the error message including the full traceback of the exception.
+    placeholder: |
+      ```python-traceback
+      Place traceback error here if applicable. If your issue has no traceback, please describe the observed output without formatting.
+      ```
+  validations:
+    required: true

.github/ISSUE_TEMPLATE/doc_improvement.yml

@@ -0,0 +1,18 @@
+name: 📖 Documentation improvement
+description: Create a report to help us improve the orca_python documentation.
+title: "DOC: "
+labels: ["documentation"]
+
+body:
+- type: textarea
+  attributes:
+    label: Describe the issue linked to the documentation
+    description: >
+      Tell us what part of the documentation you think needs improvement.
+  validations:
+    required: true
+- type: textarea
+  attributes:
+    label: Suggest a potential alternative/fix
+    description: >
+      Tell us how you think the documentation could be improved.

.github/ISSUE_TEMPLATE/feature_request.yml

@@ -0,0 +1,30 @@
+name: 🚀 Feature request
+description: Suggest a new feature or idea for orca_python.
+title: "ENH: "
+labels: ["enhancement"]
+
+body:
+- type: textarea
+  attributes:
+    label: Describe the feature or idea you want to propose
+    description: >
+      Please provide a clear and concise description of the feature or idea you are proposing.
+  validations:
+    required: true
+- type: textarea
+  attributes:
+    label: Describe your proposed solution
+    description: >
+      Please provide a description of your desired outcome, ideally aligning with the existing toolbox design, classes, and methods.
+  validations:
+    required: true
+- type: textarea
+  attributes:
+    label: Describe alternatives you have considered, if relevant
+    description: >
+      Please provide any alternative solutions or features you have considered.
+- type: textarea
+  attributes:
+    label: Additional context
+    description: >
+      Add any other context about the problem here.

.github/ISSUE_TEMPLATE/other_issue.yml

@@ -0,0 +1,21 @@
+name: ❗ Other issue
+description: Other issue not covered by the other templates.
+title: "MNT: "
+labels: ["maintenance"]
+
+body:
+- type: markdown
+  attributes:
+    value: >
+      If the issue is maintenance related, please start the title with MNT: and add the maintenance tag, or use any other tag available in the repository.
+- type: textarea
+  attributes:
+    label: Describe the issue
+  validations:
+    required: true
+- type: textarea
+  attributes:
+    label: Suggest a potential alternative/fix
+- type: textarea
+  attributes:
+    label: Additional context

.github/PULL_REQUEST_TEMPLATE.md

@@ -0,0 +1,22 @@
+<!--
+Thanks for contributing with a pull request!
+Feel free to delete sections the template if they do not apply to the PR.
+-->
+
+#### Reference Issues/PRs
+
+<!--
+i.e. Fixes #1234 or See #3456.
+-->
+
+#### What does this implement/fix? Explain your changes
+
+<!--
+A clear and concise description of what you have implemented.
+-->
+
+#### Any other comments?
+
+<!--
+Please be aware that we are a team of volunteers so patience is necessary.
+-->

.github/workflows/pr_precommit.yml

@@ -0,0 +1,62 @@
+name: PR pre-commit
+
+on:
+  push:
+    branches:
+      - main
+  pull_request_target:
+    branches:
+      - main
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.head_ref || github.ref }}
+  cancel-in-progress: true
+
+
+jobs:
+  pre-commit:
+    runs-on: ubuntu-24.04
+
+    steps:
+      - uses: actions/create-github-app-token@v2
+        id: app-token
+        with:
+          app-id: ${{ vars.APP_ID }}
+          private-key: ${{ secrets.APP_KEY }}
+
+      - uses: actions/checkout@v4
+        with:
+          repository: ${{ github.event.pull_request.head.repo.full_name }}
+          ref: ${{ github.head_ref }}
+          token: ${{ steps.app-token.outputs.token }}
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.11"
+
+      - uses: tj-actions/changed-files@v46.0.5
+        id: changed-files
+
+      - name: List changed files
+        run: echo '${{ steps.changed-files.outputs.all_changed_files }}'
+
+      # only check the full repository if PR and correctly labelled
+      - if: ${{ github.event_name != 'pull_request_target' || contains(github.event.pull_request.labels.*.name, 'full pre-commit') }}
+        name: Full pre-commit
+        uses: pre-commit/action@v3.0.1
+        with:
+          extra_args: --all-files
+      - if: ${{ github.event_name == 'pull_request_target' && !contains(github.event.pull_request.labels.*.name, 'full pre-commit') }}
+        name: Local pre-commit
+        uses: pre-commit/action@v3.0.1
+        with:
+          extra_args: --files ${{ steps.changed-files.outputs.all_changed_files }}
+
+      # push fixes if pre-commit fails and PR is eligible
+      - if: ${{ failure() && github.event_name == 'pull_request_target' && !github.event.pull_request.draft && !contains(github.event.pull_request.labels.*.name, 'stop pre-commit fixes') }}
+        name: Push pre-commit fixes
+        uses: stefanzweifel/git-auto-commit-action@v6
+        with:
+          commit_message: Automatic `pre-commit` fixes
+          commit_user_name: ayrna-actions-bot[bot]
+          create_branch: false

.github/workflows/pr_pytest.yml

@@ -0,0 +1,67 @@
+name: Run Tests
+
+on:
+  push:
+    branches:
+      - main
+    paths:
+      - "orca_python/**"
+      - ".github/workflows/**"
+      - "pyproject.toml"
+  pull_request:
+    branches:
+      - main
+    paths:
+      - "orca_python/**"
+      - ".github/workflows/**"
+      - "pyproject.toml"
+
+jobs:
+  pytest:
+    runs-on: ${{ matrix.os }}
+
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-24.04]
+        python-version: ["3.8", "3.9", "3.10", "3.11"]
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Setup Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e ".[dev]"
+
+      - name: Run tests
+        run: pytest -n auto
+
+  tests-dev-docs:
+    runs-on: ubuntu-22.04
+    strategy:
+      matrix:
+        python-version: ["3.8", "3.9", "3.10", "3.11"]
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e ".[dev,docs]"
+
+      - name: Run tests
+        run: pytest

pyproject.toml

@@ -37,7 +37,8 @@ dev = [
     "black",
     "pre-commit",
     "pytest",
-    "pytest-cov"
+    "pytest-cov",
+    "pytest-xdist[psutil]"
 ]
 
 [project.urls]