Update version to 0.3.2

openkim · Mar 2, 2022 · 5e241fb · 5e241fb
1 parent 3d984c1
commit 5e241fb
Show file tree

Hide file tree

Showing 8 changed files with 91 additions and 84 deletions.
diff --git a/.github/workflows/pythonpackage.yml b/.github/workflows/pythonpackage.yml
@@ -4,79 +4,76 @@ on: [push]
 
 jobs:
   lint:
-
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v2
-
-    - name: Set up Python 3.7
-      uses: actions/setup-python@v3
-      with:
-        python-version: 3.7
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-    - name: Lint with flake8
-      run: |
-        pip install flake8
-        # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
-        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
-    - name: Check with Python Black
-      uses: psf/black@stable
-
+      - uses: actions/checkout@v2
+
+      - name: Set up Python 3.7
+        uses: actions/setup-python@v3
+        with:
+          python-version: 3.7
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+      - name: Lint with flake8
+        run: |
+          pip install flake8
+          # stop the build if there are Python syntax errors or undefined names
+          flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+          # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+          flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+      - name: Check with Python Black
+        uses: psf/black@stable
 
   test:
-
     runs-on: ubuntu-latest
     strategy:
       matrix:
         python-version: [3.7, 3.8, 3.9]
 
     steps:
-    - uses: actions/checkout@v2
-
-    - name: Install gcc
-      run: |
-        sudo apt-get update
-        sudo apt-get install -yq gcc
-        sudo apt-get install -yq gfortran
-
-    - name: Install kim-api
-      run: |
-        export KIMAPI_DIR=${PWD}
-        export KIM_API_VERSION="2.2.1"
-        cd $KIMAPI_DIR && cd ..
-        wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz
-        tar Jxvf kim-api-$KIM_API_VERSION.txz
-        cd kim-api-$KIM_API_VERSION
-        mkdir build && cd build
-        cmake .. -DCMAKE_BUILD_TYPE=Release
-        make -j2
-        sudo make install
-        sudo ldconfig
-
-        # install SW driver and model
-        cd $KIMAPI_DIR
-        kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_006
-
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v3
-      with:
-        python-version: ${{ matrix.python-version }}
-
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install kimpy
-
-    - name: Install
-      run: |
-        python -m pip install .
-
-    - name: Test with pytest
-      run: |
-        cd tests
-        pytest
+      - uses: actions/checkout@v2
+
+      - name: Install gcc
+        run: |
+          sudo apt-get update
+          sudo apt-get install -yq gcc
+          sudo apt-get install -yq gfortran
+
+      - name: Install kim-api
+        run: |
+          export KIMAPI_DIR=${PWD}
+          export KIM_API_VERSION="2.2.1"
+          cd $KIMAPI_DIR && cd ..
+          wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz
+          tar Jxvf kim-api-$KIM_API_VERSION.txz
+          cd kim-api-$KIM_API_VERSION
+          mkdir build && cd build
+          cmake .. -DCMAKE_BUILD_TYPE=Release
+          make -j2
+          sudo make install
+          sudo ldconfig
+
+          # install SW driver and model
+          cd $KIMAPI_DIR
+          kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_006
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install kimpy
+
+      - name: Install
+        run: |
+          python -m pip install .
+
+      - name: Test with pytest
+        run: |
+          cd tests
+          pytest
diff --git a/.github/workflows/pythonpublish.yml b/.github/workflows/pythonpublish.yml
@@ -8,19 +8,19 @@ jobs:
   deploy:
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python
-      uses: actions/setup-python@v3
-      with:
-        python-version: '3.x'
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install setuptools wheel twine
-    - name: Build and publish
-      env:
-        TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
-        TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
-      run: |
-        python setup.py sdist
-        twine upload dist/*
+      - uses: actions/checkout@v2
+      - name: Set up Python
+        uses: actions/setup-python@v3
+        with:
+          python-version: "3.x"
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install setuptools wheel twine
+      - name: Build and publish
+        env:
+          TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
+          TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
+        run: |
+          python setup.py sdist
+          twine upload dist/*
diff --git a/devtool/update_version.py b/devtool/update_version.py
@@ -31,7 +31,7 @@ def update_version(version, path, key, in_quotes=False, extra_space=False):
 if __name__ == "__main__":
     major = 0
     minor = 3
-    patch = 1
+    patch = 2
 
     mmp = f"{major}.{minor}.{patch}"
     mm = f"{major}.{minor}"

diff --git a/docs/source/auto_examples/auto_examples_jupyter.zip b/docs/source/auto_examples/auto_examples_jupyter.zip
diff --git a/docs/source/auto_examples/auto_examples_python.zip b/docs/source/auto_examples/auto_examples_python.zip
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -4,6 +4,16 @@
 Change Log
 ==========
 
+v0.3.2 (2022/03/01)
+===================
+
+Added
+-----
+- Enable params_relation_callback() for KIM model
+
+Fixed
+-----
+- Fix neighbor list segfault due to numerical error for 1D and 2D cases
 
 v0.3.1 (2021/11/20)
 ===================

diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -39,7 +39,7 @@
 # The short X.Y version
 version = "0.3"
 # The full version, including alpha/beta/rc tags
-release = "0.3.1"
+release = "0.3.2"
 
 
 # -- General configuration ---------------------------------------------------

diff --git a/kliff/__init__.py b/kliff/__init__.py
@@ -1,4 +1,4 @@
-__version__ = "0.3.1"
+__version__ = "0.3.2"
 
 import warnings