Updates github actions for release pipeline (#1639)

* Updates github action configs * Update conda release scripts * Fix conda build recipe and release pipeline * Update conda recipe * Missing conda build config file
pyscf · Mar 20, 2023 · 95b15d9 · 95b15d9
1 parent 9e0b87b
commit 95b15d9
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Showing 6 changed files with 66 additions and 40 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -26,11 +26,11 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-20.04]
-        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"]
+        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10", "3.11"]
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
       - name: Install and Test
@@ -62,7 +62,7 @@ jobs:
             yum install -y epel-release && \
             yum-config-manager --enable epel && \
             yum install -y openblas-devel gcc cmake curl && \
-            cd ./pyscf/lib && curl -o deps.tar.gz -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2a-aarch64-deps.tar.gz?raw=true"  && \
+            cd ./pyscf/lib && curl -o deps.tar.gz -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2-aarch64-deps.tar.gz?raw=true"  && \
             tar xzf deps.tar.gz && \
             mkdir build && cd build && \
             cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF .. && \
@@ -80,9 +80,9 @@ jobs:
       matrix:
         python-version: ["3.7"]
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
       - name: Install and Test

diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml
@@ -13,7 +13,7 @@ jobs:
   release-pypi-linux:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Build wheels
         uses: docker://pyscf/pyscf-pypa-env:latest
         with:
@@ -37,16 +37,16 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        pyver: [cp36-cp36m, cp37-cp37m, cp38-cp38, cp39-cp39, cp310-cp310]
+        pyver: [cp36-cp36m, cp37-cp37m, cp38-cp38, cp39-cp39, cp310-cp310, cp311-cp311]
       fail-fast: false
     env:
-      img: quay.io/pypa/manylinux2014_aarch64
+      img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859
     steps:
     - name: Checkout
-      uses: actions/checkout@v2
+      uses: actions/checkout@v3
     - name: Set up QEMU
       id: qemu
-      uses: docker/setup-qemu-action@v1
+      uses: docker/setup-qemu-action@v2
     - name: Build Wheel
       run: |
             docker run --rm -v ${{ github.workspace }}:/src/pyscf:rw --workdir=/src/pyscf \
@@ -59,7 +59,7 @@ jobs:
             export dst=${GITHUB_WORKSPACE:-/src/pyscf}/linux-wheels && \
             export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF" && \
             mkdir -p /root/wheelhouse $src/linux-wheels && \
-            sed -i "/            if basename(fn) not in needed_libs:/s/basename.*libs/1/" /opt/_internal/pipx/venvs/auditwheel/lib/python3.9/site-packages/auditwheel/wheel_abi.py && \
+            sed -i "/            if basename(fn) not in needed_libs:/s/basename.*libs/1/" /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/wheel_abi.py && \
             /opt/python/${{ matrix.pyver }}/bin/pip wheel -v --no-deps --no-clean -w /root/wheelhouse $src && \
             export whl=`ls /root/wheelhouse/pyscf-*-linux_*.whl` && \
             auditwheel -v repair "$whl" --lib-sdir /lib -w $dst'
@@ -80,7 +80,7 @@ jobs:
   release-pypi-sdist:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Build sdist
         run: |
           python3 setup.py sdist
@@ -103,11 +103,11 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"]
+        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10", "3.11"]
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
       - name: Build wheels
@@ -128,26 +128,22 @@ jobs:
   release-conda-linux:
     runs-on: ubuntu-latest
     strategy:
-      matrix:
-        python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"]
       fail-fast: false
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
       - name: Setup conda
         uses: s-weigand/setup-conda@v1
         with:
           update-conda: true
-          python-version: ${{ matrix.python-version }}
           conda-channels: anaconda, conda-forge
       - run: conda --version
       - run: which python
       - name: Publish to conda
         run: |
-          $CONDA/bin/conda install -y anaconda-client conda-build
-          $CONDA/bin/conda build --output-folder . conda
           export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
-          $CONDA/bin/conda config --set anaconda_upload yes
-          $CONDA/bin/anaconda upload linux-64/*.tar.bz2
+          conda install -y anaconda-client conda-build
+          conda config --set anaconda_upload yes
+          conda build --output-folder . conda
 
   # Disable macos conda release for Error during compling:
   # MACOSX_DEPLOYMENT_TARGET mismatch: now "10.9" but "10.15" during configure
@@ -158,9 +154,9 @@ jobs:
   #      python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"]
   #    fail-fast: false
   #  steps:
-  #    - uses: actions/checkout@v2
+  #    - uses: actions/checkout@v3
   #    - name: Setup conda
-  #      uses: actions/setup-python@v2
+  #      uses: actions/setup-python@v4
   #      with:
   #        python-version: ${{ matrix.python-version }}
   #    - name: Publish to conda
@@ -172,14 +168,11 @@ jobs:
   #        $CONDA/bin/anaconda upload linux-64/*.tar.bz2
 
   release-docker:
-    runs-on: ${{ matrix.os }}
+    runs-on: ubuntu-latest
     needs: release-pypi-linux
-    strategy:
-      matrix:
-        os: [ubuntu-18.04]
     steps:
       - name: Login to Docker Hub
-        uses: docker/login-action@v1
+        uses: docker/login-action@v2
         with:
           username: pyscf
           password: ${{ secrets.DOCKERHUB_TOKEN }}

diff --git a/conda/conda_build_config.yaml b/conda/conda_build_config.yaml
@@ -0,0 +1,7 @@
+python:
+  - 3.6
+  - 3.7
+  - 3.8
+  - 3.9
+  - 3.10
+  - 3.11
diff --git a/conda/meta.yaml b/conda/meta.yaml
@@ -13,23 +13,24 @@ build:
 
 requirements:
   build:
+    - python {{ python }}
     - cmake
     - make
     - mkl
     - {{ compiler('c') }}
     - {{ compiler('cxx') }}
+  host:
+    - python
   run:
+    - python
     - mkl
     - numpy>=1.13
     - scipy!=1.5
     - h5py>=2.7
 
 test:
-  commands:
-    - test -f ${PREFIX}/lib/python*/site-packages/pyscf/lib/libcvhf.so
-    # python version in testing environment is often changed to a different
-    # version than the building
-    # - python -c "import pyscf.lib"
+  imports:
+    - pyscf.lib
 
 about:
   home: "{{ data['url'] }}"

diff --git a/docker/pypa-env/Dockerfile b/docker/pypa-env/Dockerfile
diff --git a/docker/pypa-env/Dockerfile b/docker/pypa-env/Dockerfile
@@ -0,0 +1,26 @@
+#FROM quay.io/pypa/manylinux2014_x86_64:latest
+#RUN yum install -y openblas-devel.x86_64
+#
+FROM quay.io/pypa/manylinux2010_x86_64:2022-08-05-4535177
+
+# libquadmath from devtoolset-8-libquadmath-devel.x86_64 was not built with -fPIC.
+# Remove libquadmath-devel and restore the system default libquadmath.so
+RUN yum remove -y devtoolset-8-libquadmath-devel.x86_64 && \
+    yum install -y libquadmath.x86_64 && \
+    ln -fs libquadmath.so.0 /usr/lib64/libquadmath.so
+
+RUN yum install -y openblas-devel.x86_64 gcc && \
+    yum clean all && \
+    rm -rf /var/cache/yum
+
+RUN /opt/_internal/tools/bin/pip3 install --no-cache-dir cmake
+
+COPY build-wheels.sh /build-wheels.sh
+CMD ['/build-wheels.sh']
+
+# # openblas in quay.io/pypa/manylinux1_x86_64 has a bug that causes segfault
+# # (issue https://github.com/pyscf/pyscf/issues/1095). openblas r0-3.3 fixed
+# # the bug
+# COPY --from 0 /usr/lib64/libopenblas.so /usr/lib64/libopenblas.so.0
+# RUN rm -f libopenblas-r0.2.18.so && \
+#     ln -fs /usr/lib64/libopenblas.so.0 /usr/lib64/libopenblas.so
diff --git a/docker/pypa-env/build-wheels.sh b/docker/pypa-env/build-wheels.sh
@@ -14,14 +14,14 @@ else
 fi
 
 # In certain versions of auditwheel, some .so files was excluded.
-sed -i '/            if basename(fn) not in needed_libs:/s/basename.*libs/1/' /opt/_internal/pipx/venvs/auditwheel/lib/python3.9/site-packages/auditwheel/wheel_abi.py
+sed -i '/            if basename(fn) not in needed_libs:/s/basename.*libs/1/' /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/wheel_abi.py
 
 # Compile wheels
-for PYVERSION in cp36-cp36m cp37-cp37m cp38-cp38 cp39-cp39 cp310-cp310; do
+for PYVERSION in cp36-cp36m cp37-cp37m cp38-cp38 cp39-cp39 cp310-cp310 cp311-cp311; do
     PYBIN=/opt/python/$PYVERSION/bin
     "${PYBIN}/pip" wheel -v --no-deps --no-clean -w /root/wheelhouse $src
 
     # Bundle external shared libraries into the wheels
-    whl=`ls /root/wheelhouse/pyscf-*-$PYVERSION-linux*_x86_64.whl`
+    whl=`ls /root/wheelhouse/pyscf-*-$PYVERSION-*linux*_x86_64.whl`
     auditwheel -v repair "$whl" --lib-sdir /lib -w $dst
 done