Merge pull request #238 from naik-aakash/combine_workflows

Misc CI workflow improvements

.github/workflows/docker-publish.yml

@@ -6,12 +6,12 @@ on:
     types: [ created ] # Runs only when a new release is created
 
 jobs:
-  build:
+  build-image:
     runs-on: ubuntu-latest
-    if: github.repository_owner == 'autoatml' && github.ref == 'refs/heads/main'
     permissions:
-      contents: read
+      contents: write
       packages: write
+      pull-requests: write
       attestations: write
       id-token: write
     strategy:
@@ -51,3 +51,43 @@ jobs:
     - name: Push Docker image to GHCR (Python ${{ matrix.python-version }})
       run: |
         docker push ghcr.io/${{ env.IMAGE_NAME }}/autoplex-python-${{ matrix.python-version }}:${{ env.VERSION }}
+
+  update-devcontainer:
+    if: github.repository_owner == 'autoatml' && github.ref == 'refs/heads/main'
+    needs: build-image
+    runs-on: ubuntu-latest
+    steps:
+    - name: Checkout the repository
+      uses: actions/checkout@v4
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.10'
+
+    - name: Update devcontainer.json with new version
+      run: |
+        TAG=$(curl -H "Accept: application/vnd.github.v3+json" \
+            -H "Authorization: token ${{ secrets.GITHUB_TOKEN }}" \
+            https://api.github.com/orgs/autoatml/packages/container/autoplex%2Fautoplex-python-3.10/versions \
+            | jq -r 'sort_by(.created_at) | reverse | .[0].metadata.container.tags[0]')
+
+        # Debug the version extracted
+        echo "Extracted TAG: $TAG"
+        
+        # Update the version in devcontainer.json
+        # Using the escaped version to safely substitute in the JSON file
+        sed -i -E "s|ghcr.io/autoatml/autoplex/autoplex-python-3.10:[^\"]*|ghcr.io/autoatml/autoplex/autoplex-python-3.10:$TAG|" .devcontainer/devcontainer.json
+
+        echo "Updated devcontainer.json with version $TAG"
+
+    - name: Create Pull Request to push updated devcontainer
+      uses: peter-evans/create-pull-request@v7
+      with:
+        token: ${{ secrets.ACTION_SECRET }}
+        commit-message: update devcontainer
+        title: Update devcontainer.json version tag
+        body: Update devcontainer.json version tag to reflect release changes
+        branch: update-devcontainer
+        delete-branch: true
+        base: main

.github/workflows/python-package.yml

@@ -11,7 +11,8 @@ on:
     branches: [ main ]
 
 permissions:
-  contents: write  # Allow the workflow to push changes to the repository
+  contents: write
+  pull-requests: write
 
 jobs:
   build:
@@ -48,25 +49,25 @@ jobs:
         "
         
     - name: Upload test durations artifact
-      if: matrix.python-version == '3.10' && github.repository_owner == github.actor
+      if: matrix.python-version == '3.10'
       uses: actions/upload-artifact@v3
       with:
         name: test-durations-${{ matrix.python-version }}-${{ matrix.split }}
         include-hidden-files: true
         path: ./tests/test_data/.pytest-split-durations
 
     - name: Upload coverage
+      if: matrix.python-version == '3.10'
       uses: actions/upload-artifact@v3
       with:
         name: coverage-${{ matrix.python-version }}-${{ matrix.split }}
         include-hidden-files: true
-        overwrite: false
         path: ./.coverage
 
   commit-durations:
+    if: github.repository_owner == 'autoatml' && github.ref == 'refs/heads/main'
     needs: build
     runs-on: ubuntu-latest
-    if: github.repository_owner == github.actor
     steps:
     - uses: actions/checkout@v3
 
@@ -79,16 +80,18 @@ jobs:
         > tests/test_data/.pytest-split-durations
         # Run the Python script to average out test durations
         python3 .github/scripts/average_test_durations.py
+        rm -rf test-durations-*
 
-    - name: Commit and push consolidated test durations
-      run: |
-        git config --global user.name "github-actions"
-        git config --global user.email "github-actions@github.com"
-        git add ./tests/test_data/.pytest-split-durations
-        git commit -m "Add averaged test durations"
-        git push origin ${{ github.ref_name }}
-      env:
-        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+    - name: Create Pull Request to push consolidated test durations
+      uses: peter-evans/create-pull-request@v7
+      with:
+        token: ${{ secrets.ACTION_SECRET }}
+        commit-message: update test durations
+        title: Update test durations file
+        body: Auto update test durations file
+        branch: update-test-durations
+        delete-branch: true
+        base: main
 
   coverage:
       needs: build

README.md

@@ -2,7 +2,16 @@
 
 <img src="docs/_static/autoplex_logo.png" width="66%">
 
-**Disclaimer**: `autoplex` is still under very active development and is only suitable for expert users as not all of the documentation is in place. This will change until end of November 2024.
+<div style="border: 1px solid #2e3191; padding: 5px; position: relative;">
+    <div style="background-color: #2e3191; color: #ffffff; padding: 0px; position: absolute; top: 0; left: 0; right: 0; text-align: center;">
+        <strong>Disclaimer</strong>
+    </div>
+<br>
+
+`autoplex` is still under very active development and is only suitable for expert users as not all of the documentation is in place. This will change until end of November 2024.
+</div>
+
+<br>
 
 `autoplex` is a software for generating and benchmarking machine learning (ML)-based interatomic potentials. The aim of `autoplex` is to provide a fully automated solution for creating high-quality ML potentials. The software is interfaced to multiple different ML potential fitting frameworks and to the atomate2 and ase environments for efficient high-throughput computations. The vision of this project is to allow a wide community of researchers to create accurate and reliable ML potentials for materials simulations.
 
@@ -32,7 +41,7 @@ All of these software tools provide documentation and tutorials. Please take you
 
 To set up the mandatory prerequisites for using `autoplex,` please follow the [installation guide of atomate2](https://materialsproject.github.io/atomate2/user/install.html).
 
-After setting up `atomate2`, make sure to add `VASP_INCAR_UPDATES: {"NPAR": number}` in your ~/atomate2/config/atomate2.yaml file.
+After setting up `atomate2`, make sure to add `VASP_INCAR_UPDATES: {"NPAR": number}` in your `~/atomate2/config/atomate2.yaml` file.
 Set a number that is a divisor of the number of tasks you use for the VASP calculations.
 
 # Installation

codecov.yml

@@ -0,0 +1,6 @@
+coverage:
+  status:
+    project:
+      default:
+        target: 75%
+        threshold: 1%

docs/dev/dev_install.md

@@ -12,7 +12,9 @@ However, note that non-python programs like `buildcell` and `julia` needed for A
 seperately.
 
 Alternatively, one can use the `devcontainer` provided to have your developer environment setup automatically in your IDE. It has been tested to work in [VSCode](https://code.visualstudio.com/docs/devcontainers/containers#_quick-start-open-an-existing-folder-in-a-container) and [PyCharm](https://blog.jetbrains.com/pycharm/2023/06/2023-2-eap-4/). 
-Only prerequisite is one has [docker](https://docs.docker.com/get-started/get-docker/) installed on the system as it uses the published docker images to create this developer env. 
+Only prerequisite is one has [docker](https://docs.docker.com/get-started/get-docker/) installed on the system as it uses the published docker images to create this developer env.
+One can also simply use [GitHub Codespaces](https://github.com/features/codespaces) to use the devcontainer.
+The codespaces environment will have all the required dependencies installed.
 
 
 ## Running unit tests