From 5e241fb5348dfa3fbd7655d9449cf246e636156b Mon Sep 17 00:00:00 2001 From: mjwen Date: Tue, 1 Mar 2022 20:40:14 -0800 Subject: [PATCH] Update version to 0.3.2 --- .github/workflows/pythonpackage.yml | 127 +++++++++--------- .github/workflows/pythonpublish.yml | 32 ++--- devtool/update_version.py | 2 +- .../auto_examples/auto_examples_jupyter.zip | Bin 27953 -> 27953 bytes .../auto_examples/auto_examples_python.zip | Bin 20981 -> 20981 bytes docs/source/changelog.rst | 10 ++ docs/source/conf.py | 2 +- kliff/__init__.py | 2 +- 8 files changed, 91 insertions(+), 84 deletions(-) diff --git a/.github/workflows/pythonpackage.yml b/.github/workflows/pythonpackage.yml index 1cdc94f4..1e5b0bf7 100644 --- 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 index c538392b..c2734896 100644 --- 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/* \ No newline at end of file + - 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: ${{ secrets.PYPI_PASSWORD }} + run: | + python setup.py sdist + twine upload dist/* diff --git a/devtool/update_version.py b/devtool/update_version.py index 90be4a23..2d3f8537 100644 --- a/devtool/update_version.py +++ b/devtool/update_version.py @@ -31,7 +31,7 @@ def update_version(version, path, key, in_quotes=False, extra_space=False): if __name__ == "__main__": major = 0 minor = 3 - patch = 1 + patch = 2 mmp = f"{major}.{minor}.{patch}" mm = f"{major}.{minor}" diff --git a/docs/source/auto_examples/auto_examples_jupyter.zip b/docs/source/auto_examples/auto_examples_jupyter.zip index c438931648857a6fffad853f1086e16bcf23fa50..2545e5a15fd159491e03fe57452b1e4c15165aab 100644 GIT binary patch delta 46 wcmdmZi*e&EMxFp~W)=|!5UAO@k!P_dQ_a@R8$BhIK=kQsX+|JD`9+Q=0AfWDY5)KL delta 46 zcmdmZi*e&EMxFp~W)=|!5D40`k!P_dQ^1zZ8$BhIn1Z%!KAkPi2;@(Gk>d#fRwNI) diff --git a/docs/source/auto_examples/auto_examples_python.zip b/docs/source/auto_examples/auto_examples_python.zip index 7e7c4ce6a6c0c994f9e182bfb6e6695938a71a6e..74872af29672f0b7c321ac8596db2515b27bb6b8 100644 GIT binary patch delta 46 wcmeymnDOgkMxFp~W)=|!5UAO@k>|fDQ_a@Ryk`AUAbMT^KO>Nyygtwk0AuVA*#H0l delta 46 zcmeymnDOgkMxFp~W)=|!5D46|k>|fDli8Ndyk`AUOo3ZA&kNvZ1o9`Z4|D?nRLBnV diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index ba1c88b7..5b6057b8 100644 --- 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 index cb8d01a3..a546396f 100644 --- 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 index 2499f0f7..14b01267 100644 --- a/kliff/__init__.py +++ b/kliff/__init__.py @@ -1,4 +1,4 @@ -__version__ = "0.3.1" +__version__ = "0.3.2" import warnings