Merge pull request #164 from JuDFTteam/release-1.3.0

🚀 Release 1.3.0

.github/workflows/ci.yml

@@ -6,7 +6,7 @@ jobs:
 
   docs:
 
-    runs-on: ubuntu-18.04
+    runs-on: ubuntu-latest
 
     steps:
     - uses: actions/checkout@v2
@@ -38,7 +38,7 @@ jobs:
 
   pre-commit:
 
-    runs-on: ubuntu-18.04
+    runs-on: ubuntu-latest
     timeout-minutes: 30
 
     steps:
@@ -69,12 +69,12 @@ jobs:
 
   tests:
 
-    runs-on: ubuntu-18.04
+    runs-on: ubuntu-latest
     timeout-minutes: 30
 
     strategy:
       matrix:
-        python-version: [3.7, 3.8, 3.9]
+        python-version: ["3.7", "3.8", "3.9", "3.10"]
         aiida-version: ['aiida-core']
         aiida-name: ['stable']
         allowed-to-fail: [false]
@@ -83,6 +83,11 @@ jobs:
             aiida-version: 'git+https://github.com/aiidateam/aiida-core.git@develop'
             aiida-name: 'develop'
             allowed-to-fail: true
+          - python-version: 3.9
+            aiida-version: 'aiida-core==2.0.0b1'
+            aiida-name: '2.0.0b1'
+            allowed-to-fail: false
+      fail-fast: false
 
     name: tests-python-${{ matrix.python-version }}-${{ matrix.aiida-name }}
     continue-on-error: ${{ matrix.allowed-to-fail }}
@@ -121,14 +126,15 @@ jobs:
     - name: Install system dependencies
       run: |
         sudo apt update
-        sudo apt install postgresql-10
+        sudo apt install postgresql
 
     - name: Install python dependencies
       run: |
         pip install --upgrade wheel setuptools
-        # pip install git+https://github.com/aiidateam/aiida-testing.git@export_cache
+        pip install git+https://github.com/aiidateam/aiida-testing.git@export_cache
+        pip install .[testing,graphs]
         pip install ${{ matrix.aiida-version }}
-        pip install .[testing]
+        pip install reentry
         reentry scan
 
     - name: Run pytest
@@ -137,7 +143,10 @@ jobs:
        cd ./tests/
        touch local_exe/inpgen && chmod +x local_exe/inpgen
        touch local_exe/fleur && chmod +x local_exe/fleur
-       ./run_all_cov.sh
+       # At the moment the aiida-testing config cannot be used with relative paths
+       # here we replace the dot in the path to make it absolute
+       sed -i "s/\./${GITHUB_WORKSPACE//\//\\/}\/tests/g" .aiida-testing-config.yml
+       ./run_all_cov.sh --local-exe-hdf5
 
     - name: Upload report to Codecov
       uses: codecov/codecov-action@v1

.gitignore

@@ -72,6 +72,7 @@ instance/
 
 # Sphinx documentation
 docs/_build/
+docs/source/_build/
 
 # PyBuilder
 target/

.pre-commit-config.yaml

@@ -1,18 +1,22 @@
+ci:
+    autoupdate_schedule: monthly
+    autofix_prs: true
+    skip: [pylint, version-number]
+
 repos:
 -   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v2.5.0
+    rev: v4.1.0
     hooks:
     - id: double-quote-string-fixer
       types: [python]
     - id: end-of-file-fixer
-    - id: fix-encoding-pragma
     - id: mixed-line-ending
       types: [python]
     - id: trailing-whitespace
       types: [python]
 
-- repo: git://github.com/pre-commit/mirrors-yapf
-  rev: v0.30.0
+- repo: https://github.com/pre-commit/mirrors-yapf
+  rev: v0.32.0
   hooks:
   - id: yapf
     name: yapf
@@ -22,6 +26,25 @@ repos:
             docs/.*|
         )$
     args: ['-i']
+    additional_dependencies: ['toml']
+
+- repo: https://github.com/ikamensh/flynt/
+  rev: '0.76'
+  hooks:
+  -   id: flynt
+      args: [
+          '--line-length=120',
+          '--fail-on-change',
+      ]
+
+-   repo: https://github.com/asottile/pyupgrade
+    rev: v2.31.1
+    hooks:
+    -   id: pyupgrade
+        args: [
+            '--py37-plus'
+        ]
+        exclude: '^(docs/)|(examples/)'
 
 - repo: local
   hooks: