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: