Merge pull request #74 from albgar/Rel_1.1.0

Rel 1.1.0

.github/workflows/ci.yml

@@ -0,0 +1,86 @@
+name: aiida-siesta-test
+
+on: [push, pull_request]
+
+jobs:
+
+  pre-commit:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Cache python dependencies
+      id: cache-pip
+      uses: actions/cache@v1
+      with:
+          path: ~/.cache/pip
+          key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
+          restore-keys:
+              pip-pre-commit-
+
+    - name: Set up Python
+      uses: actions/setup-python@v2
+      with:
+          python-version: 3.8
+
+    - name: Install python dependencies
+      run:
+          pip install -e .[dev]
+
+    - name: Run pre-commit
+      run:
+          pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+
+  tests:
+
+    runs-on: ubuntu-latest
+
+    strategy:
+      matrix:
+        python-version: ['3.6','3.7','3.8']
+
+    services:
+        postgres:
+            image: postgres:10
+            env:
+                POSTGRES_DB: test_${{ matrix.backend }}
+                POSTGRES_PASSWORD: ''
+                POSTGRES_HOST_AUTH_METHOD: trust
+            ports:
+            -    5432:5432
+        rabbitmq:
+            image: rabbitmq:latest
+            ports:
+            -   5672:5672
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Cache python dependencies
+      id: cache-pip
+      uses: actions/cache@v1
+      with:
+        path: ~/.cache/pip
+        key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }}
+        restore-keys: |
+          pip-${{ matrix.python-version }}-tests
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install system dependencies
+      run: |
+        sudo apt update
+        sudo apt install postgresql-10
+    - name: Install python dependencies
+      run: |
+        pip install -e .[dev]
+        reentry scan
+    - name: Run pytest
+      run:
+        pytest -sv tests
+

.gitignore

@@ -9,6 +9,7 @@ __pycache__/
 *.swp
 # C extensions
 *.so
+.env
 
 # distribution build directories
 *.egg-info/

.pre-commit-config.yaml

@@ -1,33 +1,40 @@
-- repo: local
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v2.2.3
   hooks:
+  - id: trailing-whitespace
+    exclude:
+      (?x)(
+        ^aiida_siesta/examples|
+        ^aiida_siesta/docs/|
+        ^tests/
+      )
 
+- repo: local
+  hooks:
   - id: yapf
     name: yapf
     entry: yapf
     language: system
     types: [python]
-    args: ['-i']
-
+    args: ['-d']
+    exclude:
+     (?x)(
+        ^aiida_siesta/examples|
+        ^aiida_siesta/docs/|
+        ^tests/
+     )
   - id: prospector
     language: system
     types: [file, python]
+    exclude:
+     (?x)(
+        ^aiida_siesta/workflows/bands.py|
+        ^aiida_siesta/parsers/json_time.py|
+        ^aiida_siesta/examples|
+        ^aiida_siesta/docs/|
+        ^tests/
+     )
     name: prospector
     description: 'This hook runs Prospector: https://github.com/landscapeio/prospector'
     entry: prospector
 
-  - id: version-number
-    name: Check consistency in version number
-    entry: python ./.ci/validate_version_number.py
-    args: ['version']
-    language: system
-    files: '^(setup.json)'
-    pass_filenames: false
-
-- repo: https://github.com/python-modernize/python-modernize.git
-  sha: a234ce4e185cf77a55632888f1811d83b4ad9ef2
-  hooks:
-  - id: python-modernize
-    exclude: ^aiida_siesta/docs/
-    args:
-      - --write
-      - --nobackups