Merge pull request #144 from JuDFTteam/develop

Release v2.1.0

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 2.0.1
+current_version = 2.1.0
 commit = True
 tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(\-(?P<release>[a-z]+))?

.github/workflows/cd.yml

@@ -94,7 +94,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.1.2', name: '2.1.2'}]
+        aiida: [{version: 'aiida-core==2.3.0', name: '2.3.0'}]
         masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
         allowed-to-fail: [false]
 
@@ -125,7 +125,7 @@ jobs:
     - uses: actions/checkout@v3
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v3
+      uses: actions/setup-python@v4
       with:
         python-version: ${{ matrix.python-version }}
 
@@ -181,12 +181,12 @@ jobs:
         uses: actions/setup-python@v4
         with:
           python-version: 3.7
-      - name: Build package
+      - name: Install flit
         run: |
-          pip install wheel
-          python setup.py sdist bdist_wheel
-      - name: Publish to PyPi
-        uses: pypa/gh-action-pypi-publish@release/v1
-        with:
-          user: __token__
-          password: ${{ secrets.PYPI_KEY }}
+          pip install flit~=3.4
+      - name: Build and publish to PyPi
+        run: |
+          flit publish
+        env:
+          FLIT_USERNAME: __token__
+          FLIT_PASSWORD: ${{ secrets.PYPI_KEY }}

.github/workflows/ci.yml

@@ -88,7 +88,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.1.2', name: '2.1.2'}]
+        aiida: [{version: 'aiida-core==2.3.0', name: '2.3.0'}]
         masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
         allowed-to-fail: [false]
 
@@ -183,5 +183,6 @@ jobs:
     - name: Upload coverage to Codecov
       uses: codecov/codecov-action@v3
       with:
+        token: ${{ secrets.CODECOV_TOKEN }}
         file: ./tests/coverage.xml
         fail_ci_if_error: true

.pre-commit-config.yaml

@@ -7,7 +7,7 @@ ci:
 
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
       - id: trailing-whitespace
       - id: end-of-file-fixer
@@ -18,7 +18,7 @@ repos:
       - id: forbid-new-submodules
 
   - repo: https://github.com/google/yapf
-    rev: v0.32.0
+    rev: v0.40.2
     hooks:
       - id: yapf
         name: yapf
@@ -27,7 +27,7 @@ repos:
         additional_dependencies: [toml]
 
   - repo: https://github.com/ikamensh/flynt/
-    rev: '0.78'
+    rev: '1.0.1'
     hooks:
     -   id: flynt
         args: [

aiida_kkr/__init__.py

@@ -2,4 +2,4 @@
 AiiDA KKR
 """
 
-__version__ = '2.0.1'
+__version__ = '2.1.0'