Update workflows for poetry

.github/workflows/ci_orig.yml

@@ -32,54 +32,67 @@ jobs:
           - 5672:5672
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v4
+
+    - name: Install poetry
+      run: pipx install poetry
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
+        cache: 'poetry'
 
     - name: Install python dependencies
       run: |
-        pip install --upgrade pip
-        pip install -e .[testing]
+        poetry install --with dev
 
     - name: Run test suite
       env:
         # show timings of tests
         PYTEST_ADDOPTS: "--durations=0"
-      run: pytest --cov aiida_mlip --cov-append .
+      run: poetry run pytest --cov aiida_mlip --cov-append .
 
   docs:
     runs-on: ubuntu-latest
     timeout-minutes: 15
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python 3.11
-      uses: actions/setup-python@v2
+    - uses: actions/checkout@v4
+
+    - name: Install poetry
+      run: pipx install poetry
+
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: 3.11
+        python-version: 3.12
+        cache: 'poetry'
+
     - name: Install python dependencies
       run: |
-        pip install --upgrade pip
-        pip install -e .[docs]
+        poetry install --only docs
     - name: Build docs
-      run: cd docs && make
+      run: cd docs && poetry run make
 
   pre-commit:
     runs-on: ubuntu-latest
     timeout-minutes: 15
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python 3.11
-      uses: actions/setup-python@v2
+    - uses: actions/checkout@v4
+
+    - name: Install poetry
+      run: pipx install poetry
+
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: "3.11"
+        python-version: "3.12"
+        cache: 'poetry'
+
     - name: Install python dependencies
-      run: |
-        pip install --upgrade pip
-        pip install -e .[pre-commit,docs,testing]
+      run: poetry install --with pre-commit,docs,dev
+
     - name: Run pre-commit
       run: |
-        pre-commit install
-        pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+        poetry run pre-commit install
+        poetry run pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )

.github/workflows/docs.yml

@@ -1,10 +1,10 @@
 name: aiida-mlip documentation publish
 
-on:
-  push:
-    branches: [main]
-  pull_request:
-    branches: [main]
+on: [push, pull_request]
+#  push:
+#    branches: [main]
+#  pull_request:
+#    branches: [main]
 
 # Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages
 permissions:
@@ -27,19 +27,23 @@ jobs:
     container: sphinxdoc/sphinx
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
+
+    - name: Install poetry
+      run: pipx install poetry
+
     - name: sphinx
       run: |
-        pip install sphinxcontrib-contentui furo aiida-core
-        # temp fix install the package
-        python -m pip install .
+        poetry install --only docs
         cd docs
         make html
+
     - name: upload
       uses: actions/upload-pages-artifact@v1
       with:
         # Upload entire repository
         path: './docs/build/html/.'
+
     - name: Deploy to GitHub Pages
       id: deployment
       uses: actions/deploy-pages@v1