Added step to header when writing output traj through load_trajectori… #2172
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |