Mol descriptors

.github/PULL_REQUEST_TEMPLATE.md

@@ -7,6 +7,6 @@
 <!-- Provide a brief single sentence for the changelog. -->
 
 ## Status
-<!-- Please `pip install .[lint]; make format` in the base folder. -->
+<!-- Please `poetry install; bash scripts/format.sh` in the base folder. -->
 - [ ] Code base linted
 - [ ] Ready to go

.github/workflows/CI.yaml

@@ -0,0 +1,61 @@
+name: CI
+
+on:
+  push:
+    branches:
+      - master
+  pull_request:
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ["3.7", "3.11"]
+
+    steps:
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Checkout Code
+        uses: actions/checkout@v3
+      - name: Install poetry
+        run: pip install poetry
+      - name: Install repo
+        run: poetry install --no-interaction --no-ansi
+      - name: Run tests
+        run: poetry run pytest -rws -v --cov=qcelemental --color=yes --cov-report=xml
+      - name: Upload coverage to Codecov
+        uses: codecov/codecov-action@v3 # NEEDS UPDATE TO v3 https://github.com/codecov/codecov-action
+      - name: QCSchema Examples Deploy
+        uses: JamesIves/[email protected]
+        if: github.event_name == 'push' && github.repository == 'MolSSI/QCElemental' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
+        with:
+          branch: qcschema-examples
+          folder: qcelemental/tests/qcschema_instances
+
+  build_documentation:
+    needs: [test]
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v4
+        name: Set up Python
+        with:
+          python-version: "3.7"
+      - name: Install poetry
+        run: pip install poetry
+      - name: Install repo
+        run: poetry install --no-interaction --no-ansi
+      - name: Build Documentation
+        run: bash scripts/build_docs.sh
+      - name: GitHub Pages Deploy
+        uses: JamesIves/[email protected]
+        if: github.event_name == 'push' && github.repository == 'MolSSI/QCElemental' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
+        with:
+          branch: gh-pages
+          folder: build/docs/

.github/workflows/Lint.yml

@@ -7,27 +7,57 @@ on:
   pull_request:
 
 jobs:
-  build:
+  black:
     runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: [3.7]
-
     steps:
-    - uses: actions/checkout@v1
-
-    - name: Python Setup
-      uses: actions/setup-python@v1
-      with:
-        python-version: ${{ matrix.python-version }}
-
-    - name: Create Environment
-      shell: bash
-      run: |
-        python -m pip install --upgrade pip
-        python -m pip install black
+      - uses: actions/checkout@v3
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.7"
+      - name: Install black
+        run: pip install black
+      - name: Check code formatting with black
+        run: black --check .
 
-    - name: Lint
-      shell: bash
-      run: black qcelemental --check
+  isort:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - name: Set up Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.7"
+      - name: Install poetry
+        run: pip install poetry
+      - name: Install repo
+        run: poetry install --no-interaction --no-ansi
+      - name: Check import formatting with isort
+        run: poetry run isort --check-only --diff .
+# TODO: Support flake8 when the repo is ready :)
+# flake8:
+#   runs-on: ubuntu-latest
+#   steps:
+#     - uses: actions/checkout@v3
+#     - name: Set up Python
+#       uses: actions/setup-python@v4
+#       with:
+#         python-version: "3.7"
+#     - name: Install flake8
+#       run: pip install flake8
+#     - name: Flake8
+#       run: flake8 --count .
 
+# TODO: Support mypy when the repo is ready
+# mypy:
+#   runs-on: ubuntu-latest
+#   steps:
+#     - uses: actions/checkout@v3
+#     - name: Set up Python
+#       uses: actions/setup-python@v4
+#       with:
+#         python-version: "3.8"
+#     - name: Install repo
+#       run: pip install -e '.[lint]'
+#     - name: mypy
+#       run: mypy .

.gitignore

@@ -64,8 +64,7 @@ instance/
 .scrapy
 
 # Sphinx documentation
-docs/build/
-docs/source/api/
+docs/api/
 
 # PyBuilder
 target/
@@ -120,6 +119,7 @@ runinfo/*
 .vscode/
 raw_data/**/*_blob.py
 
-# autogen
+# QCElemental Specific ignores
 qcschema/*.schema
 qcelemental/tests/qcschema_instances/*/*.json
+poetry.lock