Added step to header when writing output traj through load_trajectori… #2173
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| name: "Backends" | |
| on: | |
| push: | |
| # 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-develop: | |
| name: LAMMPS (develop) | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: LAMMPS | |
| backend_repo: lammps/lammps | |
| backend_repo_ref: develop | |
| container_name: CentOS9-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-main: | |
| name: NAMD (main) | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: NAMD | |
| backend_repo: Colvars/namd | |
| backend_repo_ref: main | |
| 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++.mpi/namd3 | |
| container_name: CentOS9-devel | |
| secrets: | |
| # Choice of license by UIUC prevents sharing the code, hence the secret | |
| private_key: ${{ secrets.PULL_NAMD_KEY }} | |
| vmd-cvs: | |
| name: VMD | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: VMD | |
| backend_repo: Colvars/vmd | |
| backend_repo_ref: master | |
| container_name: CentOS9-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-main: | |
| name: GROMACS (main) | |
| uses: ./.github/workflows/backend-template.yml | |
| with: | |
| backend_name: GROMACS-main | |
| backend_repo: gromacs/gromacs | |
| backend_repo_ref: main | |
| container_name: CentOS9-devel | |
| path_compile_script: devel-tools/compile-gromacs.sh | |
| test_lib_directory: gromacs/tests/library | |
| test_interface_directory: gromacs/tests/interface | |
| rpath_exe: install/bin/gmx_mpi_d |