Lower SCF iterations and eigensolver accuracy #69
Workflow file for this run
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| name: Build and Test | |
| on: | |
| push: | |
| branches: [master] | |
| pull_request: | |
| branches: [master, lf] | |
| jobs: | |
| build_fortran: | |
| name: Fortran build | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v2 | |
| - name: Build dftatom manual | |
| run: | | |
| set -ex | |
| make -f Makefile.manual | |
| ./tests/atom_U/F_atom_U | |
| git clean -dfx | |
| - name: Build dftatom cmake | |
| run: | | |
| set -ex | |
| cmake \ | |
| -DCMAKE_BUILD_TYPE=Debug \ | |
| -DCMAKE_INSTALL_PREFIX="inst" \ | |
| -DWITH_PYTHON=NO \ | |
| -DWITH_LAPACK=NO \ | |
| -DCMAKE_INSTALL_RPATH:STRING="inst/lib" \ | |
| -DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=ON \ | |
| . | |
| make | |
| make install | |
| ./tests/atom_U/F_atom_U | |
| ctest -E "conv_lda|conv_rlda|fd" | |
| git clean -dfx | |
| - name: Build dftatom cmake lapack | |
| run: | | |
| set -ex | |
| cmake \ | |
| -DCMAKE_BUILD_TYPE=Debug \ | |
| -DCMAKE_INSTALL_PREFIX="inst" \ | |
| -DWITH_PYTHON=NO \ | |
| -DWITH_LAPACK=YES \ | |
| -DCMAKE_INSTALL_RPATH:STRING="inst/lib" \ | |
| -DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=ON \ | |
| . | |
| make | |
| make install | |
| ./tests/atom_U/F_atom_U | |
| ctest -E "conv_lda|conv_rlda|fd|rmin_conv|N_conv" | |
| build_lfortran: | |
| name: LFortran build | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v2 | |
| - name: Uninstall gfortran | |
| run: | | |
| set -ex | |
| sudo apt-get purge gfortran | |
| - uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-name: lf | |
| create-args: >- | |
| lfortran=0.27.0 | |
| - name: Print installed packages information | |
| shell: bash -l {0} | |
| run: | | |
| set -ex | |
| ! which lfortran | |
| micromamba env list | |
| micromamba activate lf | |
| micromamba list | |
| which lfortran | |
| - name: Build dftatom manual | |
| shell: bash -l {0} | |
| run: | | |
| set -ex | |
| make -f Makefile.manual F90=lfortran F90FLAGS="-I../../src" | |
| ./tests/atom_U/F_atom_U | |
| #make -f Makefile.manual test | |
| git clean -dfx | |
| make -f Makefile.manual F90="lfortran --skip-pass=inline_function_calls,fma --fast" F90FLAGS="-I../../src" | |
| ./tests/atom_U/F_atom_U | |
| #make -f Makefile.manual test | |
| git clean -dfx | |
| - name: Build dftatom cmake | |
| shell: bash -l {0} | |
| run: | | |
| set -ex | |
| cmake -DCMAKE_BUILD_TYPE=Debug . | |
| make | |
| ctest -E "conv_lda|conv_rlda" | |
| git clean -dfx | |
| cmake -DCMAKE_BUILD_TYPE=Release . | |
| make | |
| ctest -E "conv_lda|conv_rlda" | |
| build_python: | |
| name: Python build | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v2 | |
| - name: Install packages | |
| run: | | |
| set -ex | |
| sudo apt-get update | |
| sudo apt-get install -y python3-numpy cython3 python3-pytest | |
| sudo ln -s /usr/bin/cython3 /usr/bin/cython | |
| sudo ln -s /usr/bin/pytest-3 /usr/bin/pytest | |
| - name: Build dftatom cmake python | |
| run: | | |
| set -ex | |
| cmake \ | |
| -DCMAKE_BUILD_TYPE=Debug \ | |
| -DCMAKE_INSTALL_PREFIX="inst" \ | |
| -DWITH_PYTHON=YES \ | |
| -DWITH_LAPACK=NO \ | |
| -DCMAKE_INSTALL_RPATH:STRING="inst/lib" \ | |
| -DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=ON \ | |
| . | |
| make | |
| PYTHONPATH=. pytest -v |