Release v2.2.1

Next release

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 2.1.0
+current_version = 2.2.1
 commit = True
 tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(\-(?P<release>[a-z]+))?

.github/PULL_REQUEST_TEMPLATE/pull_request_template.md

@@ -0,0 +1,14 @@
+# Next release
+
+## Description of important changes
+
+... Add here ...
+
+## Checklist for next release
+
+- [ ] finish your development and merge it into the `develop` branch
+- [ ] update documentation
+- [ ] update / fix tests
+- [ ] bump version numbers (in files `aiida_kkr/__init__.py`, `pyproject.toml`, `.bumpversion.cfg`)
+
+If everything is done, you can merge your changes from `develop` back into `master` and create a tag for the new version number. Creating a new tag always  triggers publication to pypi (see `.github/workflows/cd.yml` for the definition of this github action).

.github/workflows/cd.yml

@@ -16,16 +16,16 @@ jobs:
     timeout-minutes: 30
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v4
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: 3.8
+        python-version: 3.12
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3
+      uses: actions/cache@v4
       with:
         path: ~/.cache/pip
         key: pip-docs-${{ hashFiles('**/setup.json') }}
@@ -53,21 +53,21 @@ jobs:
     timeout-minutes: 30
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3
+      uses: actions/cache@v4
       with:
         path: ~/.cache/pip
         key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
         restore-keys: |
           pip-pre-commit-
 
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v4
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: 3.8
+        python-version: 3.12
 
     - name: Install python dependencies
       run: |
@@ -93,8 +93,8 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.3.0', name: '2.3.0'}]
+        python-version: ["3.10", "3.11", "3.12"]
+        aiida: [{version: 'aiida-core==2.5.2', name: '2.5.2'}]
         masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
         allowed-to-fail: [false]
 
@@ -122,10 +122,10 @@ jobs:
           - 5001:22
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v4
+      uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
 
@@ -143,7 +143,7 @@ jobs:
     - name: Install aiida-kkr
       run: |
         pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }}
-        pip install git+https://github.com/JuDFTteam/aiida-testing.git@4ddb0e48a8a720e8fca5f8d09576c5aff8c36dbf
+        pip install git+https://github.com/PhilippRue/aiida-test-cache.git@change_aiida-core_version
         pip install .[testing]
         pip install reentry
         reentry scan
@@ -176,14 +176,14 @@ jobs:
     if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags')
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
-      - name: Set up Python 3.7
-        uses: actions/setup-python@v4
+      - uses: actions/checkout@v4
+      - name: Set up Python 3.12
+        uses: actions/setup-python@v5
         with:
-          python-version: 3.7
+          python-version: 3.12
       - name: Install flit
         run: |
-          pip install flit~=3.4
+          pip install flit~=3.10
       - name: Build and publish to PyPi
         run: |
           flit publish

.github/workflows/ci.yml

@@ -10,16 +10,16 @@ jobs:
     timeout-minutes: 30
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v4
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: 3.8
+        python-version: 3.12
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3
+      uses: actions/cache@v4
       with:
         path: ~/.cache/pip
         key: pip-docs-${{ hashFiles('**/setup.json') }}
@@ -47,21 +47,21 @@ jobs:
     timeout-minutes: 30
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
     - name: Cache python dependencies
       id: cache-pip
-      uses: actions/cache@v3
+      uses: actions/cache@v4
       with:
         path: ~/.cache/pip
         key: pip-pre-commit-${{ hashFiles('**/setup.json') }}
         restore-keys: |
           pip-pre-commit-
 
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v4
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v5
       with:
-        python-version: 3.8
+        python-version: 3.12
 
     - name: Install python dependencies
       run: |
@@ -87,8 +87,8 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.3.0', name: '2.3.0'}]
+        python-version: ["3.10", "3.11", "3.12"]
+        aiida: [{version: 'aiida-core==2.5.2', name: '2.5.2'}]
         masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
         allowed-to-fail: [false]
 
@@ -116,10 +116,10 @@ jobs:
           - 5001:22
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v4
+      uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
 
@@ -137,7 +137,7 @@ jobs:
     - name: Install aiida-kkr
       run: |
         pip install ${{ matrix.aiida.version }} ${{ matrix.masci-tools.version }}
-        pip install git+https://github.com/JuDFTteam/aiida-testing.git@4ddb0e48a8a720e8fca5f8d09576c5aff8c36dbf
+        pip install git+https://github.com/PhilippRue/aiida-test-cache.git@change_aiida-core_version
         pip install .[testing]
         pip install reentry
         reentry scan
@@ -174,14 +174,14 @@ jobs:
         GITHUB_SUITE=True ./run_all.sh || exit 0
 
     - name: Archive test output artifacts
-      uses: actions/upload-artifact@v3
+      uses: actions/upload-artifact@v4
       if: failure()
       with:
         name: test-results-AIIDA__${{ matrix.aiida.name }}__MASCI__${{ matrix.masci-tools.name }}
         path: tests
 
     - name: Upload coverage to Codecov
-      uses: codecov/codecov-action@v3
+      uses: codecov/codecov-action@v5
       with:
         token: ${{ secrets.CODECOV_TOKEN }}
         file: ./tests/coverage.xml

.readthedocs.yml

@@ -1,21 +1,34 @@
+# Read the Docs configuration file for Sphinx projects
+# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+
 # Required
 version: 2
 
-# Build documentation in the docs/ directory with Sphinx
+# Set the OS, Python version and other tools you might need
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+
+# Build documentation in the "docs/" directory with Sphinx
 sphinx:
-   builder: html
-   configuration: docs/source/conf.py
+  configuration: docs/source/conf.py
+  # You can configure Sphinx to use a different builder, for instance use the dirhtml builder for simpler URLs
+  builder: "html"
+  # Fail on all warnings to avoid broken references
+  # fail_on_warning: true
 
-# Optionally build your docs in additional formats such as PDF
+# Optionally build your docs in additional formats such as PDF and ePub
 formats:
-   - pdf
+  - pdf
 
-# Optionally set the version of Python and requirements required to build your docs
+# Optional but recommended, declare the Python requirements required
+# to build your documentation
+# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
 python:
-   version: 3.8
-   install:
-     - method: pip
-       path: .
-       extra_requirements:
-        - docs
-   system_packages: true
+  install:
+    - method: pip
+      path: .
+      extra_requirements:
+       - docs
+    #- system_packages: true

README.md

@@ -63,10 +63,19 @@ $ reentry scan -r aiida
 
 # Usage and Documentation
 
-* see http://aiida-kkr.readthedocs.io for user's guide and API reference.
+* see http://aiida-kkr.readthedocs.io for user's and developer's guides and API reference
 * check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
 
 # Contributing
 
 Thank you for your interest in contributing to aiida-kkr.
 Check out our [contributing guide](CONTRIBUTING.md) for some information.
+
+# Releasing new versions
+
+To create a new release follow these steps:
+- finish your development and merge it into the `develop` branch
+- update documentation
+- update / fix tests
+- bump version numbers (in files `aiida_kkr/__init__.py`, `pyproject.toml`, `.bumpversion.cfg`)
+- merge changes from `develop` back into `master` and create a tag for the new version number (this triggers publication to pypi)

aiida_kkr/__init__.py

@@ -2,4 +2,4 @@
 AiiDA KKR
 """
 
-__version__ = '2.1.0'
+__version__ = '2.2.1'

aiida_kkr/calculations/kkr.py

@@ -25,7 +25,7 @@
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
 
-__version__ = '0.13.0'
+__version__ = '0.13.1'
 
 __contributors__ = ('Jens Bröder', 'Philipp Rüßmann')
 
@@ -1062,6 +1062,9 @@ def _use_initial_noco_angles(self, parameters, structure, tempfolder):
                     raise InputValidationError(
                         f'Error: theta value out of range (0..180): iatom={iatom}, theta={theta}'
                     )
+                # convert fix_dir to boolean if given as integer
+                if not isinstance(fix_dir, bool):
+                    fix_dir = (fix_dir == 1)
                 # write line
                 noco_angle_file.write(f'   {theta}    {phi}    {fix_dir[iatom]}\n')