diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 277bb21c33..3f702c9ec7 100644 --- 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/codecov-action@v1.0.13 - 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/codecov-action@v1.0.13 +# with: +# token: ${{secrets.CODECOV_TOKEN}} diff --git a/.github/workflows/run_tests.sh b/.github/workflows/run_tests.sh index 27ef80f7f1..120656d10c 100755 --- 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 index b870bdfd4d..84224b0934 100644 --- 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