Merge pull request #92 from JuDFTteam/release_111

Release v1.1.1

.github/workflows/ci.yml

@@ -38,6 +38,7 @@ jobs:
   pre-commit:
 
     runs-on: ubuntu-latest
+    timeout-minutes: 30
 
     steps:
     - uses: actions/checkout@v1
@@ -58,15 +59,21 @@ jobs:
 
     - name: Install python dependencies
       run:
-        pip install -e .
+        pip install .[pre-commit]
+        pip freeze
+
+    - name: Run pre-commit
+      run: 
+        pre-commit run --all-files || (git status --short; git diff ; exit 1)
 
   tests:
 
     runs-on: ubuntu-latest
+    timeout-minutes: 30
 
     strategy:
       matrix:
-        python-version: ['3.7', '3.6']
+        python-version: ['3.8', '3.7', '3.6']
 
     steps:
     - uses: actions/checkout@v1
@@ -99,9 +106,16 @@ jobs:
       run: |
         pip install numpy==1.16.4
         pip install PyCifRW~=4.4
-        pip install -e .
+        # install aiida-testing manually
+        #pip install git+https://github.com/broeder-j/aiida-testing.git@fa44c3ba4e57192fdbdee1cf3581576acc93800c
+        #pip install git+https://github.com/aiidateam/aiida-testing.git@export_cache
+        pip install .[testing]
         reentry scan
 
     - name: Run pytest
-      run:
-        cd ./aiida_fleur/tests/ && ./run_all_cov.sh
+      run: |
+       # create fake codes for tests to work on ci
+       cd ./aiida_fleur/tests/
+       touch local_exe/inpgen && chmod +x local_exe/inpgen
+       touch local_exe/fleur && chmod +x local_exe/fleur 
+       ./run_all_cov.sh

.gitignore

@@ -53,7 +53,7 @@ coverage.xml
 *,cover
 .hypothesis/
 aiida_fleur/tests/coverage
-
+aiida_fleur/tests/local_exe/
 # Translations
 *.mo
 *.pot
@@ -143,4 +143,3 @@ Temporary Items
 .vscode
 
 # End of https://www.gitignore.io/api/python,linux,macos
-

.pre-commit-config.yaml

@@ -1,9 +1,46 @@
-# modernizer: make sure our code-base is Python 3 ready
-- repo: https://github.com/python-modernize/python-modernize.git
-  sha: a234ce4e185cf77a55632888f1811d83b4ad9ef2
+repos:
+-   repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v2.5.0
+    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
   hooks:
-  - id: python-modernize
-    exclude: ^docs/
-    args:
-      - --write
-      - --nobackups
+  - id: yapf
+    name: yapf
+    types: [python]
+    exclude: &exclude_files >
+        (?x)^(
+            docs/.*|
+        )$
+    args: ['-i']
+
+- repo: local
+  hooks:
+
+  - id: pylint
+    name: pylint
+    entry: pylint
+    types: [python]
+    language: system
+    exclude: '^(docs/)|(examples/)'
+
+  - id: version-number
+    name: Check version numbers
+    entry: python ./utils/validate_version_consistency.py
+    language: system
+    files: >-
+      (?x)^(
+        setup.json|
+        utils/validate_version_consistency.py|
+        aiida_fleur/__init__.py
+      )$
+    pass_filenames: false