diff --git a/recipes/vasp/v6.4.3/gh200/extra/reframe.yaml b/recipes/vasp/v6.4.3/gh200/extra/reframe.yaml new file mode 100644 index 00000000..4f5e8a16 --- /dev/null +++ b/recipes/vasp/v6.4.3/gh200/extra/reframe.yaml @@ -0,0 +1,32 @@ +run: + features: + - vasp + - cuda + - mpi + cc: mpicc + cxx: mpic++ + ftn: mpifort + views: + - vasp +develop: + features: + - vasp-dev + - cuda + - mpi + cc: mpicc + cxx: mpic++ + ftn: mpifort + views: + - develop +modules: + features: + - cuda + - mpi + - vasp-dev + cc: mpicc + cxx: mpic++ + ftn: mpifort + views: + - modules + activation: + - module load cmake cray-mpich cuda fftw gcc hdf5 libxc netlib-scalapack ninja nvhpc nvpl-blas nvpl-lapack wannier90 diff --git a/recipes/vasp/v6.4.3/gh200/modules.yaml b/recipes/vasp/v6.4.3/gh200/modules.yaml index be518cfa..bd38720f 100644 --- a/recipes/vasp/v6.4.3/gh200/modules.yaml +++ b/recipes/vasp/v6.4.3/gh200/modules.yaml @@ -18,7 +18,7 @@ modules: autoload: none hash_length: 0 exclude_implicits: true - include: ['gcc@13.2%gcc@13.2', 'nvpc@23.9%gcc@13.2', '%nvhpc', 'cmake', 'ninja'] + include: ['gcc@13.2%gcc@13.2', 'nvhpc', '%nvhpc', 'cmake', 'ninja'] exclude: ['%gcc'] projections: all: '{name}/{version}'