BAOA integrator for extended Lagrangian dynamics #1204
Workflow file for this run
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| name: "Backends" | |
| on: [push, pull_request] | |
| # These jobs call a template workflow `backend-template.yml`, which performs | |
| # all the necessary steps to run the regression tests of the backend. | |
| # Variables listed under `with` are mandatory, except `test_lib_directory` | |
| # and `test_interface_directory`, which are optional. `backend_name` must be | |
| # unique, as it is used to identify the cache. | |
| # See `backend-template.yml` for more details. | |
| env: | |
| # Set environment variables to make secrets available to the template steps | |
| PULL_NAMD_KEY: secrets.PULL_NAMD_KEY | |
| PULL_VMD_KEY: secrets.PULL_VMD_KEY | |
| PULL_VMD_PLUGINS_KEY: secrets.PULL_VMD_PLUGINS_KEY | |
| jobs: | |
| lammps: | |
| name: LAMMPS | |
| if: github.event_name == 'pull_request' || contains(github.event.head_commit.message, 'test-lammps') | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: LAMMPS | |
| backend_repo: lammps/lammps | |
| backend_repo_ref: develop | |
| container_name: CentOS7-devel | |
| path_compile_script: devel-tools/compile-lammps.sh | |
| test_lib_directory: lammps/tests/library | |
| test_interface_directory: lammps/tests/interface | |
| rpath_exe: install/bin/lmp | |
| namd: | |
| name: NAMD | |
| # Prevent running this job on PRs across different accounts, because | |
| # secrets wouldn't be shared | |
| if: | | |
| (github.event_name == 'pull_request' && github.repository_owner == github.event.pull_request.head.repo.owner.login) || | |
| (github.event_name == 'push' && contains(github.event.head_commit.message, 'test-namd')) | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: NAMD | |
| backend_repo: Colvars/namd | |
| backend_repo_ref: master | |
| container_name: CentOS7-devel | |
| path_compile_script: devel-tools/compile-namd.sh | |
| test_lib_directory: namd/tests/library | |
| test_interface_directory: namd/tests/interface | |
| rpath_exe: Linux-x86_64-g++.multicore/namd2 | |
| secrets: | |
| # Choice of license by UIUC prevents sharing the code, hence the secret | |
| private_key: ${{ secrets.PULL_NAMD_KEY }} | |
| namd3: | |
| name: NAMD3 (no CUDA) | |
| # Prevent running this job on PRs across different accounts, because | |
| # secrets wouldn't be shared | |
| if: | | |
| (github.event_name == 'pull_request' && github.repository_owner == github.event.pull_request.head.repo.owner.login) || | |
| (github.event_name == 'push' && contains(github.event.head_commit.message, 'test-namd')) | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: NAMD3 | |
| backend_repo: Colvars/namd | |
| backend_repo_ref: devel | |
| path_compile_script: devel-tools/compile-namd.sh | |
| test_lib_directory: namd/tests/library | |
| # Interface tests disabled until map variables are merged into NAMD3 | |
| # test_interface_directory: namd/tests/interface | |
| rpath_exe: Linux-x86_64-g++.multicore/namd3 | |
| container_name: CentOS7-devel | |
| secrets: | |
| # Choice of license by UIUC prevents sharing the code, hence the secret | |
| private_key: ${{ secrets.PULL_NAMD_KEY }} | |
| vmd: | |
| name: VMD | |
| # Prevent running this job on PRs across different accounts, because | |
| # secrets wouldn't be shared | |
| if: | | |
| (github.event_name == 'pull_request' && github.repository_owner == github.event.pull_request.head.repo.owner.login) || | |
| (github.event_name == 'push' && contains(github.event.head_commit.message, 'test-vmd')) | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: VMD | |
| backend_repo: Colvars/vmd | |
| backend_repo_ref: master | |
| container_name: CentOS7-devel | |
| # Special variable for VMD test case since it's the only one | |
| # which needs to checkout 2 repos | |
| vmd_plugins_repo: Colvars/vmd-plugins | |
| path_compile_script: devel-tools/compile-vmd.sh | |
| test_interface_directory: vmd/tests/interface | |
| rpath_exe: install/vmd | |
| secrets: | |
| # Per-repository secret | |
| private_key: ${{ secrets.PULL_VMD_KEY }} | |
| private_key_vmd_plugins: ${{ secrets.PULL_VMD_PLUGINS_KEY }} | |
| gromacs-2020: | |
| name: GROMACS 2020 | |
| if: github.event_name == 'pull_request' || contains(github.event.head_commit.message, 'test-gromacs-2020') | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: GROMACS-2020 | |
| backend_repo: gromacs/gromacs | |
| backend_repo_ref: release-2020 | |
| container_name: CentOS7-devel | |
| path_compile_script: devel-tools/compile-gromacs.sh | |
| test_lib_directory: gromacs/tests/library | |
| # Gromacs need to be compiled in double precision to pass the tests | |
| rpath_exe: install/bin/gmx_d | |
| gromacs-2021: | |
| name: GROMACS 2021 | |
| if: github.event_name == 'pull_request' || contains(github.event.head_commit.message, 'test-gromacs-2021') | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: GROMACS-2021 | |
| backend_repo: gromacs/gromacs | |
| backend_repo_ref: release-2021 | |
| container_name: CentOS9-devel | |
| path_compile_script: devel-tools/compile-gromacs.sh | |
| test_lib_directory: gromacs/tests/library | |
| rpath_exe: install/bin/gmx_d | |
| gromacs-2022: | |
| name: GROMACS 2022 | |
| if: github.event_name == 'pull_request' || contains(github.event.head_commit.message, 'test-gromacs-2022') | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: GROMACS-2022 | |
| backend_repo: gromacs/gromacs | |
| backend_repo_ref: release-2022 | |
| container_name: CentOS9-devel | |
| path_compile_script: devel-tools/compile-gromacs.sh | |
| test_lib_directory: gromacs/tests/library | |
| rpath_exe: install/bin/gmx_d | |
| gromacs-2023: | |
| name: GROMACS 2023 | |
| if: github.event_name == 'pull_request' || contains(github.event.head_commit.message, 'test-gromacs-2023') | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: GROMACS-2023 | |
| backend_repo: gromacs/gromacs | |
| backend_repo_ref: release-2023 | |
| container_name: CentOS9-devel | |
| path_compile_script: devel-tools/compile-gromacs.sh | |
| test_lib_directory: gromacs/tests/library | |
| rpath_exe: install/bin/gmx_d |