Test python3.8 solvent tdscf grad

sunqm · Sep 19, 2023 · 8050331 · 8050331
1 parent 4c0998d
commit 8050331
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Showing 3 changed files with 57 additions and 56 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -26,7 +26,8 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-20.04]
-        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
+        #python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.8"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python ${{ matrix.python-version }}
@@ -40,54 +41,54 @@ jobs:
         with:
           token: ${{secrets.CODECOV_TOKEN}}
 
-  linux-build-aarch64:
-    runs-on: ${{ matrix.os }}
-    strategy:
-      fail-fast: false
-      matrix:
-        os: [ubuntu-20.04]
-        pyver: [cp37-cp37m, cp38-cp38, cp39-cp39]
-    env:
-      img: quay.io/pypa/manylinux2014_aarch64
-    steps:
-      - uses: actions/checkout@v3
-      - name: Set up QEMU
-        id: qemu
-        uses: docker/setup-qemu-action@v2
-      - name: Build Wheel
-        run: |
-            docker run --rm -v ${{ github.workspace }}:/src/pyscf:rw --workdir=/src/pyscf ${{ env.img }} \
-            bash -exc '/opt/python/${{ matrix.pyver }}/bin/pip install --upgrade pip setuptools && \
-            /opt/python/${{ matrix.pyver }}/bin/pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py pytest pytest-cov pytest-timer pyberny geometric && \
-            yum install -y epel-release && \
-            yum-config-manager --enable epel && \
-            yum install -y openblas-devel gcc cmake curl && \
-            cd ./pyscf/lib && curl -o deps.tar.gz -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2-aarch64-deps.tar.gz?raw=true"  && \
-            tar xzf deps.tar.gz && \
-            mkdir build && cd build && \
-            cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF .. && \
-            make -j2 && cd .. && rm -Rf build && cd ../.. && \
-            export OMP_NUM_THREADS=1 && export PYTHONPATH=$(pwd):$PYTHONPATH && \
-            echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py && \
-            echo "dftd3_DFTD3PATH = './pyscf/lib/deps/lib'" >> .pyscf_conf.py && \
-            echo "scf_hf_SCF_mute_chkfile = True" >> .pyscf_conf.py && \
-            ulimit -s 20000 && /opt/python/${{ matrix.pyver }}/bin/pytest pyscf/ --ignore=pyscf/adc --ignore=pyscf/pbc/df --ignore=pyscf/pbc/cc -s -c setup.cfg --cov-report xml --cov-report term --cov-config .coveragerc --cov pyscf'
-
-  macos-build:
-    runs-on: macos-latest
-    strategy:
-      fail-fast: false
-      matrix:
-        python-version: ["3.7"]
-    steps:
-      - uses: actions/checkout@v3
-      - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
-        with:
-          python-version: ${{ matrix.python-version }}
-      - name: Install and Test
-        run: ./.github/workflows/run_ci.sh
-      - name: Upload to codecov
-        uses: codecov/[email protected]
-        with:
-          token: ${{secrets.CODECOV_TOKEN}}
+#  linux-build-aarch64:
+#    runs-on: ${{ matrix.os }}
+#    strategy:
+#      fail-fast: false
+#      matrix:
+#        os: [ubuntu-20.04]
+#        pyver: [cp37-cp37m, cp38-cp38, cp39-cp39]
+#    env:
+#      img: quay.io/pypa/manylinux2014_aarch64
+#    steps:
+#      - uses: actions/checkout@v3
+#      - name: Set up QEMU
+#        id: qemu
+#        uses: docker/setup-qemu-action@v2
+#      - name: Build Wheel
+#        run: |
+#            docker run --rm -v ${{ github.workspace }}:/src/pyscf:rw --workdir=/src/pyscf ${{ env.img }} \
+#            bash -exc '/opt/python/${{ matrix.pyver }}/bin/pip install --upgrade pip setuptools && \
+#            /opt/python/${{ matrix.pyver }}/bin/pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py pytest pytest-cov pytest-timer pyberny geometric && \
+#            yum install -y epel-release && \
+#            yum-config-manager --enable epel && \
+#            yum install -y openblas-devel gcc cmake curl && \
+#            cd ./pyscf/lib && curl -o deps.tar.gz -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2-aarch64-deps.tar.gz?raw=true"  && \
+#            tar xzf deps.tar.gz && \
+#            mkdir build && cd build && \
+#            cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF .. && \
+#            make -j2 && cd .. && rm -Rf build && cd ../.. && \
+#            export OMP_NUM_THREADS=1 && export PYTHONPATH=$(pwd):$PYTHONPATH && \
+#            echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py && \
+#            echo "dftd3_DFTD3PATH = './pyscf/lib/deps/lib'" >> .pyscf_conf.py && \
+#            echo "scf_hf_SCF_mute_chkfile = True" >> .pyscf_conf.py && \
+#            ulimit -s 20000 && /opt/python/${{ matrix.pyver }}/bin/pytest pyscf/ --ignore=pyscf/adc --ignore=pyscf/pbc/df --ignore=pyscf/pbc/cc -s -c setup.cfg --cov-report xml --cov-report term --cov-config .coveragerc --cov pyscf'
+#
+#  macos-build:
+#    runs-on: macos-latest
+#    strategy:
+#      fail-fast: false
+#      matrix:
+#        python-version: ["3.7"]
+#    steps:
+#      - uses: actions/checkout@v3
+#      - name: Set up Python ${{ matrix.python-version }}
+#        uses: actions/setup-python@v4
+#        with:
+#          python-version: ${{ matrix.python-version }}
+#      - name: Install and Test
+#        run: ./.github/workflows/run_ci.sh
+#      - name: Upload to codecov
+#        uses: codecov/[email protected]
+#        with:
+#          token: ${{secrets.CODECOV_TOKEN}}
diff --git a/.github/workflows/run_tests.sh b/.github/workflows/run_tests.sh
@@ -7,5 +7,5 @@ echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py
 echo "dftd3_DFTD3PATH = './pyscf/lib/deps/lib'" >> .pyscf_conf.py
 echo "scf_hf_SCF_mute_chkfile = True" >> .pyscf_conf.py
 
-pytest pyscf/ -s -c setup.cfg \
+pytest pyscf/solvent/ -s -c setup.cfg \
     --cov-report xml --cov-report term --cov-config .coveragerc --cov pyscf
diff --git a/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py b/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py
@@ -21,9 +21,9 @@
 
 def setUpModule():
     global mol0, mol1, mol2
-    mol0 = gto.M(atom='H  0.  0.  1.804; F  0.  0.  0.', verbose=0, unit='B')
-    mol1 = gto.M(atom='H  0.  0.  1.803; F  0.  0.  0.', verbose=0, unit='B')
-    mol2 = gto.M(atom='H  0.  0.  1.805; F  0.  0.  0.', verbose=0, unit='B')
+    mol0 = gto.M(atom='H  0.  0.  1.804; F  0.  0.  0.', verbose=0, unit='B', verbose=5)
+    mol1 = gto.M(atom='H  0.  0.  1.803; F  0.  0.  0.', verbose=0, unit='B', verbose=5)
+    mol2 = gto.M(atom='H  0.  0.  1.805; F  0.  0.  0.', verbose=0, unit='B', verbose=5)
 
 def tearDownModule():
     global mol0, mol1, mol2