GitHub Actions CI #1
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| name: GitHub Actions CI | |
| on: | |
| push: | |
| branches: [ master, develop ] | |
| paths-ignore: | |
| - '**.md' | |
| workflow_dispatch: | |
| jobs: | |
| ######################################################################################## | |
| make: | |
| name: Make | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| machine: [ubuntu-latest, macOS-12] | |
| runs-on: ['${{ matrix.machine }}'] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| with: | |
| submodules: recursive | |
| - name: make | |
| run: | | |
| g++ --version | |
| make -j | |
| - name: tar artifacts | |
| run: tar -cvf protestar.tar ./bin/protestar ./data/cmp.py ./data/ligands | |
| - uses: actions/upload-artifact@v2 | |
| with: | |
| name: executable-artifact-${{ matrix.machine }} | |
| path: ./protestar.tar | |
| ######################################################################################## | |
| pdb: | |
| needs: make | |
| name: PDB lossless | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| machine: [ubuntu-latest, macOS-12] | |
| subdir: [ligands] | |
| runs-on: ['${{ matrix.machine }}'] | |
| env: | |
| DATA: ./data | |
| OUT: ./out | |
| steps: | |
| - uses: actions/download-artifact@v2 | |
| with: | |
| name: executable-artifact-${{ matrix.machine }} | |
| path: ./ | |
| - name: untar artifacts | |
| run: | | |
| tar -xf protestar.tar | |
| - name: lossless | |
| run: | | |
| mkdir -p ${OUT}/${{matrix.subdir}}/pdb-lossless | |
| ./bin/protestar add -v 3 --type pdb --indir ${DATA}/${{matrix.subdir}} --out ${OUT}/${{matrix.subdir}}.psa | |
| ./bin/protestar get -v 3 --in ${OUT}/${{matrix.subdir}}.psa --outdir ${OUT}/${{matrix.subdir}}/pdb-lossless --type pdb --all | |
| python3 ${DATA}/cmp.py ${OUT}/${{matrix.subdir}}/pdb-lossless ${DATA}/${{matrix.subdir}} | |
| - name: minimal | |
| run: | | |
| mkdir -p ${OUT}/${{matrix.subdir}}/pdb-minimal | |
| ./bin/protestar add -v 3 --type pdb --indir ${DATA}/${{matrix.subdir}} --out ${OUT}/${{matrix.subdir}}-minimal.psa --minimal | |
| ./bin/protestar get -v 3 --in ${OUT}/${{matrix.subdir}}-minimal.psa --outdir ${OUT}/${{matrix.subdir}}/pdb-minimal --type pdb --all | |
| python3 ${DATA}/cmp.py ${OUT}/${{matrix.subdir}}/pdb-minimal ${DATA}/${{matrix.subdir}}/minimal | |
| - name: lossy | |
| run: | | |
| mkdir -p ${OUT}/${{matrix.subdir}}/pdb-lossy | |
| ./bin/protestar add -v 3 --type pdb --indir ${DATA}/${{matrix.subdir}} --out ${OUT}/${{matrix.subdir}}-lossy.psa --lossy --max-error-bb 100 --max-error-sc 100 | |
| ./bin/protestar get -v 3 --in ${OUT}/${{matrix.subdir}}-lossy.psa --outdir ${OUT}/${{matrix.subdir}}/pdb-lossy --type pdb --all | |
| python3 ${DATA}/cmp.py ${OUT}/${{matrix.subdir}}/pdb-lossy ${DATA}/${{matrix.subdir}}/lossy_100_100 | |
| ######################################################################################## | |
| cif: | |
| needs: make | |
| name: CIF | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| machine: [ubuntu-latest, macOS-12] | |
| subdir: [ligands] | |
| runs-on: ['${{ matrix.machine }}'] | |
| env: | |
| DATA: ./data | |
| OUT: ./out | |
| steps: | |
| - uses: actions/download-artifact@v2 | |
| with: | |
| name: executable-artifact-${{ matrix.machine }} | |
| path: ./ | |
| - name: untar artifacts | |
| run: tar -xf protestar.tar | |
| - name: lossless | |
| run: | | |
| mkdir -p ${OUT}/${{matrix.subdir}}/cif-lossless | |
| ./bin/protestar add -v 3 --type cif --indir ${DATA}/${{matrix.subdir}} --out ${OUT}/${{matrix.subdir}}.psa | |
| ./bin/protestar get -v 3 --in ${OUT}/${{matrix.subdir}}.psa --outdir ${OUT}/${{matrix.subdir}}/cif-lossless --type pdb --all | |
| python3 ${DATA}/cmp.py ${OUT}/${{matrix.subdir}}/cif-lossless ${DATA}/${{matrix.subdir}}/cif-lossless | |
| rm -r ${OUT}/${{matrix.subdir}}/cif-lossless | |
| - name: minimal | |
| run: | | |
| mkdir -p ${OUT}/${{matrix.subdir}}/cif-minimal | |
| ./bin/protestar add -v 3 --type cif --indir ${DATA}/${{matrix.subdir}} --out ${OUT}/${{matrix.subdir}}-minimal.psa --minimal | |
| ./bin/protestar get -v 3 --in ${OUT}/${{matrix.subdir}}-minimal.psa --outdir ${OUT}/${{matrix.subdir}}/cif-minimal --type pdb --all | |
| python3 ${DATA}/cmp.py ${OUT}/${{matrix.subdir}}/cif-minimal ${DATA}/${{matrix.subdir}}/minimal | |
| rm -r ${OUT}/${{matrix.subdir}}/cif-minimal | |
| - name: lossy | |
| run: | | |
| mkdir -p ${OUT}/${{matrix.subdir}}/cif-lossy | |
| ./bin/protestar add -v 3 --type pdb --indir ${DATA}/${{matrix.subdir}} --out ${OUT}/${{matrix.subdir}}-lossy.psa --lossy --max-error-bb 100 --max-error-sc 100 | |
| ./bin/protestar get -v 3 --in ${OUT}/${{matrix.subdir}}-lossy.psa --outdir ${OUT}/${{matrix.subdir}}/cif-lossy --type pdb --all | |
| python3 ${DATA}/cmp.py ${OUT}/${{matrix.subdir}}/cif-lossy ${DATA}/${{matrix.subdir}}/lossy_100_100 | |
| rm -r ${OUT}/${{matrix.subdir}}/cif-lossy |