Ligand validation: additions for GUI #57
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| # Quick checks that run the defaults for bootstrap.py for linux, macOS and Windows | |
| name: quick | |
| on: [push, workflow_dispatch] | |
| jobs: | |
| download_source: | |
| name: Check out sources | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Initial setup | |
| run: | | |
| set -xe | |
| pwd | |
| echo ${{ github.workspace }} | |
| mkdir -p ./modules | |
| mkdir -p ~/tmp | |
| - name: Setup source cache | |
| id: modules-cache | |
| uses: actions/cache@v5 | |
| with: | |
| path: ./modules | |
| enableCrossOsArchive: true | |
| key: modules-${{ github.sha }} | |
| restore-keys: | | |
| modules | |
| - name: Check out cctbx_project | |
| uses: actions/checkout@v6 | |
| with: | |
| path: ./modules/cctbx_project_checkout | |
| - name: Update other sources and keep cctbx_project checkout | |
| run: | | |
| set -xe | |
| pwd | |
| ls | |
| mv ./modules/cctbx_project_checkout ~/tmp/cctbx_project | |
| cp ~/tmp/cctbx_project/libtbx/auto_build/bootstrap.py . | |
| python bootstrap.py hot update | |
| cd modules | |
| rm -fr cctbx_project | |
| mv ~/tmp/cctbx_project . | |
| cd .. | |
| rm bootstrap.py | |
| # ----------------------------------------------------------------------------- | |
| quick_unix_checks: | |
| needs: download_source | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| name: Default bootstrap on ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Initial setup | |
| run: | | |
| set -xe | |
| pwd | |
| echo ${{ github.workspace }} | |
| mkdir -p ./build | |
| - name: Setup source cache | |
| id: modules-cache | |
| uses: actions/cache@v5 | |
| with: | |
| path: ./modules | |
| enableCrossOsArchive: true | |
| fail-on-cache-miss: true | |
| key: modules-${{ github.sha }} | |
| - name: Setup build cache | |
| id: build-cache | |
| uses: actions/cache@v5 | |
| with: | |
| path: ./build | |
| key: ${{ runner.os }}-build-${{ github.sha }} | |
| restore-keys: | | |
| ${{ runner.os }}-build | |
| - name: Setup conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniforge-version: latest | |
| channels: conda-forge | |
| conda-remove-defaults: "true" | |
| - name: Setup conda package cache | |
| id: cache-conda-packages | |
| uses: actions/cache@v5 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: ${{ runner.os }}-conda-cache-${{ hashFiles('./modules/cctbx_project/libtbx/auto_build/conda_envs') }} | |
| - name: Download phenix_examples, phenix_regression | |
| run: | | |
| set -xe | |
| source ${CONDA}/etc/profile.d/conda.sh | |
| conda activate base | |
| cd ./modules | |
| curl -O https://raw.githubusercontent.com/cctbx/cctbx/refs/heads/master/scripts/download-azure-artifact.py | |
| for artifact in phenix_examples phenix_regression; do | |
| python download-azure-artifact.py \ | |
| --organization cctbx \ | |
| --project cctbx_project \ | |
| --definitions 4 \ | |
| --artifact-name $artifact \ | |
| --local-filename ${artifact}.zip | |
| unzip ${artifact}.zip | |
| rm ${artifact}.zip | |
| done | |
| - name: Base environment info | |
| run: | | |
| set -xe | |
| source ${CONDA}/etc/profile.d/conda.sh | |
| conda info | |
| conda list | |
| pwd | |
| ls | |
| ls ./modules | |
| df -h | |
| - name: Run bootstrap.py | |
| run: | | |
| set -xe | |
| pwd | |
| ln -s ./modules/cctbx_project/libtbx/auto_build/bootstrap.py . | |
| python ./modules/cctbx_project/libtbx/auto_build/bootstrap.py base build --nproc=4 | |
| source ./build/setpaths.sh | |
| libtbx.configure \ | |
| cma_es \ | |
| fable \ | |
| rstbx \ | |
| spotfinder \ | |
| cbflib_adaptbx \ | |
| phenix_regression \ | |
| phenix_examples | |
| cd build | |
| libtbx.scons -j 4 | |
| libtbx.scons -j 4 | |
| - name: Run tests | |
| run: | | |
| set -xe | |
| pwd | |
| source ./build/setpaths.sh | |
| rm -fr tests | |
| mkdir tests | |
| cd tests | |
| export PYTHONDEVMODE=1 | |
| export PYTHONTRACEMALLOC=1 | |
| libtbx.run_tests_parallel \ | |
| module=annlib_adaptbx \ | |
| module=boost_adaptbx \ | |
| module=cbflib_adaptbx \ | |
| module=cctbx \ | |
| module=cctbx_website \ | |
| module=cma_es \ | |
| module=fable \ | |
| module=gltbx \ | |
| module=iotbx \ | |
| module=libtbx \ | |
| module=rstbx \ | |
| module=scitbx \ | |
| module=crys3d \ | |
| module=smtbx \ | |
| module=spotfinder \ | |
| module=xcif \ | |
| nproc=4 | |
| # ----------------------------------------------------------------------------- | |
| quick_win_checks: | |
| needs: download_source | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [windows-latest] | |
| name: Default bootstrap on ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Initial setup | |
| shell: bash | |
| run: | | |
| set -xe | |
| pwd | |
| echo ${{ github.workspace }} | |
| mkdir -p ./build | |
| mkdir -p ./modules | |
| - name: Setup source cache | |
| id: modules-cache | |
| uses: actions/cache@v5 | |
| with: | |
| path: ./modules | |
| enableCrossOsArchive: true | |
| fail-on-cache-miss: true | |
| key: modules-${{ github.sha }} | |
| - name: Setup build cache | |
| id: build-cache | |
| uses: actions/cache@v5 | |
| with: | |
| path: ./build | |
| key: ${{ runner.os }}-build-${{ github.sha }} | |
| restore-keys: | | |
| ${{ runner.os }}-build | |
| - name: Setup conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| miniforge-version: latest | |
| channels: conda-forge | |
| conda-remove-defaults: "true" | |
| - name: Setup conda package cache | |
| id: cache-conda-packages | |
| uses: actions/cache@v5 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: ${{ runner.os }}-conda-cache-${{ hashFiles('.\\modules\\cctbx_project\\libtbx\\auto_build\\conda_envs') }} | |
| - name: Download phenix_examples, phenix_regression | |
| shell: cmd | |
| run: | | |
| call %CONDA%\condabin\conda.bat activate base | |
| call %CONDA%\condabin\conda.bat install -y curl | |
| cd ./modules | |
| curl -O https://raw.githubusercontent.com/cctbx/cctbx/refs/heads/master/scripts/download-azure-artifact.py | |
| python download-azure-artifact.py ^ | |
| --organization cctbx ^ | |
| --project cctbx_project ^ | |
| --definitions 4 ^ | |
| --artifact-name phenix_examples ^ | |
| --local-filename phenix_examples.zip | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| unzip phenix_examples.zip | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| del phenix_examples.zip | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python download-azure-artifact.py ^ | |
| --organization cctbx ^ | |
| --project cctbx_project ^ | |
| --definitions 4 ^ | |
| --artifact-name phenix_regression ^ | |
| --local-filename phenix_regression.zip | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| unzip phenix_regression.zip | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| del phenix_regression.zip | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| - name: Base environment info | |
| shell: cmd | |
| run: | | |
| call %CONDA%\condabin\conda.bat info | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| call %CONDA%\condabin\conda.bat list | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| dir ${{ github.workspace }} | |
| dir ${{ github.workspace }}\modules | |
| - name: Fix broken cache | |
| continue-on-error: true | |
| shell: cmd | |
| run: | | |
| del /S /Q .\build\lib\_pycbf.pyd 2> nul | |
| - name: Run bootstrap.py | |
| shell: cmd | |
| run: | | |
| call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64 | |
| call %CONDA%\condabin\activate.bat base | |
| copy .\modules\cctbx_project\libtbx\auto_build\bootstrap.py . | |
| python .\modules\cctbx_project\libtbx\auto_build\bootstrap.py base build --nproc=4 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| call .\build\setpaths.bat | |
| call libtbx.configure ^ | |
| cma_es ^ | |
| fable ^ | |
| rstbx ^ | |
| spotfinder ^ | |
| cbflib_adaptbx | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| cd build | |
| call libtbx.scons -j 4 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| call libtbx.scons -j 4 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| - name: Run tests | |
| shell: cmd | |
| run: | | |
| call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64 | |
| call .\build\setpaths.bat | |
| rmdir /S /Q tests | |
| mkdir tests | |
| cd tests | |
| set PYTHONDEVMODE=1 | |
| set PYTHONTRACEMALLOC=1 | |
| libtbx.run_tests_parallel ^ | |
| module=annlib_adaptbx ^ | |
| module=boost_adaptbx ^ | |
| module=cbflib_adaptbx ^ | |
| module=cctbx ^ | |
| module=cctbx_website ^ | |
| module=cma_es ^ | |
| module=fable ^ | |
| module=gltbx ^ | |
| module=iotbx ^ | |
| module=libtbx ^ | |
| module=rstbx ^ | |
| module=scitbx ^ | |
| module=crys3d ^ | |
| module=smtbx ^ | |
| module=spotfinder ^ | |
| module=xcif ^ | |
| nproc=4 | |
| if %errorlevel% neq 0 exit /b %errorlevel% |