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