Merge branch 'aiidateam:master' into mlip

aiidateam · May 21, 2024 · a2ba334 · a2ba334
2 parents 768ec45 + 8a97fe0
commit a2ba334
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Showing 5 changed files with 82 additions and 17 deletions.
diff --git a/.github/workflows/dev-ci.yml b/.github/workflows/dev-ci.yml
@@ -11,6 +11,15 @@ concurrency:
     cancel-in-progress: true
 
 jobs:
+  get-pr:
+    # https://dev.to/suzukishunsuke/secure-github-actions-by-pullrequesttarget-641
+    outputs:
+        merge_commit_sha: ${{steps.pr.outputs.merge_commit_sha}}
+    runs-on: ubuntu-latest
+    steps:
+      - uses: suzuki-shunsuke/[email protected]
+        id: pr
+
   test-utils:
     runs-on: ubuntu-latest
     steps:
@@ -51,3 +60,53 @@ jobs:
         npm install
         npm run build
       working-directory: ./aiida-registry-app
+
+  preview:
+    # This job is triggered by from PR from the aiida-registry repo, the developer of aiida-registry need to see the preview page of the PR
+    needs: [test-webpage-build, get-pr]
+    if: github.repository == 'aiidateam/aiida-registry'
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+    timeout-minutes: 180
+    env:
+      COMMIT_AUTHOR: Deploy Action
+      COMMIT_AUTHOR_EMAIL: [email protected]
+      VITE_PR_PREVIEW_PATH: "/aiida-registry/pr-preview/pr-${{ github.event.number }}/"
+
+    steps:
+    - name: Checkout Repo ⚡️
+      uses: actions/checkout@v4
+      with:
+        ref: ${{needs.get-pr.outputs.merge_commit_sha}}
+    - name: Create dev environment
+      uses: ./.github/actions/create-dev-env
+
+    - name: Generate metadata
+      uses: ./.github/actions/generate-metadata
+      with:
+        gh_token: ${{ secrets.GITHUB_TOKEN }}
+        cache: false
+
+    - uses: actions/setup-node@v3
+      with:
+        node-version: '18.x'
+    - name: Install npm dependencies and build
+      run: |
+        echo $VITE_PR_PREVIEW_PATH
+        npm install
+        npm run build
+      working-directory: ./aiida-registry-app
+
+    - name: Add plugins file to the build folder
+      run: cp plugins_metadata.json aiida-registry-app/dist/
+
+    - name: Deploy preview
+      uses: rossjrw/pr-preview-action@v1
+      with:
+        source-dir: ./aiida-registry-app/dist
+        preview-branch: gh-pages
+        umbrella-dir: pr-preview
+        action: auto
+        custom-url:
+        token: ${{ secrets.BOT_COMMENT_TOKEN }} # use aiida-bot token to deploy the preview
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -3,7 +3,7 @@
 
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.5.0
+  rev: v4.6.0
   hooks:
     - id: end-of-file-fixer
     - id: fix-encoding-pragma
@@ -13,7 +13,7 @@ repos:
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
   # Ruff version.
-  rev: v0.3.3
+  rev: v0.4.2
   hooks:
       - id: ruff
         args: [--fix, --exit-non-zero-on-fix, --show-fixes]

diff --git a/aiida_registry/test_install.py b/aiida_registry/test_install.py
@@ -120,7 +120,7 @@ def test_install_one_docker(container_image, plugin):
             user=user,
         )
         install_package = container.exec_run(
-            f'pip install --constraint /tmp/pip-constraint.txt --pre {plugin["pip_url"]}',
+            f'pip install --constraint /tmp/pip-constraint.txt {plugin["pip_url"]}',
             user=user,
         )
 

diff --git a/bin/analyze_entrypoints.py b/bin/analyze_entrypoints.py
@@ -15,6 +15,12 @@
 from typing import Dict, List
 
 import click
+from aiida import load_profile
+from aiida.storage.sqlite_temp import SqliteTempBackend
+
+# Load AiiDA profile
+temp_profile = SqliteTempBackend.create_profile("temp-profile")
+load_profile(temp_profile, allow_switch=True)
 
 ENTRY_POINT_GROUPS = [
     "aiida.calculations",

diff --git a/plugins.yaml b/plugins.yaml
@@ -105,7 +105,7 @@ aiida-ddec:
   code_home: https://github.com/lsmo-epfl/aiida-ddec
   entry_point_prefix: ddec
   pip_url: git+https://github.com/yakutovicha/aiida-ddec
-  plugin_info: https://raw.githubusercontent.com/lsmo-epfl/aiida-ddec/master/setup.json
+  plugin_info: https://raw.githubusercontent.com/lsmo-epfl/aiida-ddec/master/pyproject.toml
 aiida-defects:
   code_home: https://github.com/epfl-theos/aiida-defects
   entry_point_prefix: defects
@@ -129,18 +129,18 @@ aiida-environ:
   code_home: https://github.com/environ-developers/aiida-environ
   entry_point_prefix: environ
   pip_url: git+https://github.com/environ-developers/aiida-environ
-  plugin_info: https://raw.github.com/environ-developers/aiida-environ/master/setup.json
+  plugin_info: https://raw.github.com/environ-developers/aiida-environ/master/pyproject.toml
 aiida-eon:
   code_home: https://github.com/HaoZeke/aiida-eon
   entry_point_prefix: eon
 aiida-eonclient:
   code_home: https://github.com/HaoZeke/aiida-eonclient
   entry_point_prefix: eonclient
 aiida-fenics:
-  code_home: https://github.com/sphuber/aiida-fenics/tree/master
+  code_home: https://github.com/broeder-j/aiida-fenics/tree/master
   entry_point_prefix: fenics
-  pip_url: git+https://github.com/sphuber/aiida-fenics
-  plugin_info: https://raw.github.com/sphuber/aiida-fenics/master/setup.json
+  pip_url: git+https://github.com/broeder-j/aiida-fenics
+  plugin_info: https://raw.github.com/broeder-j/aiida-fenics/master/setup.json
 aiida-firecrest:
   code_home: https://github.com/aiidateam/aiida-firecrest
   entry_point_prefix: firecrest
@@ -164,7 +164,7 @@ aiida-flexpart:
   code_home: https://github.com/aiidaplugins/aiida-flexpart
   entry_point_prefix: flexpart
   pip_url: git+https://github.com/aiidaplugins/aiida-flexpart
-  plugin_info: https://raw.githubusercontent.com/aiidaplugins/aiida-flexpart/main/setup.json
+  plugin_info: https://raw.githubusercontent.com/aiidaplugins/aiida-flexpart/main/pyproject.toml
 aiida-gaussian:
   code_home: https://github.com/nanotech-empa/aiida-gaussian
   entry_point_prefix: gaussian
@@ -218,7 +218,7 @@ aiida-lammps:
   development_status: beta
   entry_point_prefix: lammps
   pip_url: git+https://github.com/aiidaplugins/aiida-lammps
-  plugin_info: https://raw.githubusercontent.com/aiidaplugins/aiida-lammps/master/setup.json
+  plugin_info: https://raw.githubusercontent.com/aiidaplugins/aiida-lammps/master/pyproject.toml
 aiida-lsmo:
   code_home: https://github.com/lsmo-epfl/aiida-lsmo
   development_status: stable
@@ -243,14 +243,14 @@ aiida-nanotech-empa:
   development_status: beta
   entry_point_prefix: nanotech_empa
   pip_url: git+https://github.com/nanotech-empa/aiida-nanotech-empa
-  plugin_info: https://raw.githubusercontent.com/nanotech-empa/aiida-nanotech-empa/master/setup.json
+  plugin_info: https://raw.githubusercontent.com/nanotech-empa/aiida-nanotech-empa/master/pyproject.toml
 aiida-nims-scheduler:
   code_home: https://github.com/atztogo/aiida-nims-scheduler
   development_status: stable
   documentation_url: https://github.com/atztogo/aiida-nims-scheduler
   entry_point_prefix: nims_scheduler
   pip_url: git+https://github.com/atztogo/aiida-nims-scheduler
-  plugin_info: https://raw.githubusercontent.com/atztogo/aiida-nims-scheduler/master/setup.json
+  plugin_info: https://raw.githubusercontent.com/atztogo/aiida-nims-scheduler/master/pyproject.toml
 aiida-nwchem:
   code_home: https://github.com/aiidateam/aiida-nwchem
   documentation_url: https://aiida-nwchem.readthedocs.io/
@@ -332,10 +332,10 @@ aiida-quantumespresso:
   pip_url: aiida-quantumespresso
   plugin_info: https://raw.github.com/aiidateam/aiida-quantumespresso/master/setup.json
 aiida-quantumespresso-hp:
-  code_home: https://github.com/sphuber/aiida-quantumespresso-hp
+  code_home: https://github.com/aiidateam/aiida-quantumespresso-hp
   entry_point_prefix: quantumespresso.hp
-  pip_url: git+https://github.com/sphuber/aiida-quantumespresso-hp
-  plugin_info: https://raw.githubusercontent.com/sphuber/aiida-quantumespresso-hp/master/setup.json
+  pip_url: git+https://github.com/aiidateam/aiida-quantumespresso-hp
+  plugin_info: https://raw.githubusercontent.com/aiidateam/aiida-quantumespresso-hp/master/pyproject.toml
 aiida-raspa:
   code_home: https://github.com/yakutovicha/aiida-raspa
   entry_point_prefix: raspa
@@ -451,12 +451,12 @@ aiida-yascheduler:
   documentation_url: https://github.com/tilde-lab/yascheduler
   entry_point_prefix: yascheduler
   pip_url: yascheduler
-  plugin_info: https://raw.githubusercontent.com/tilde-lab/yascheduler/master/setup.json
+  plugin_info: https://raw.githubusercontent.com/tilde-lab/yascheduler/master/pyproject.toml
 aiida-z2pack:
   code_home: https://github.com/AntimoMarrazzo/aiida-z2pack
   entry_point_prefix: z2pack
   pip_url: git+https://github.com/AntimoMarrazzo/aiida-z2pack
-  plugin_info: https://raw.githubusercontent.com/antimomarrazzo/aiida-z2pack/master/setup.json
+  plugin_info: https://raw.githubusercontent.com/antimomarrazzo/aiida-z2pack/master/pyproject.toml
 aiida-zeopp:
   code_home: https://github.com/lsmo-epfl/aiida-zeopp
   development_status: stable