diff --git a/stacks/pinot-noir/packages_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml index d531baa920b6e310d21015c906910690ed1de541..ae5b5aab7d61ee68b55219ed108e610755d78cdb 100644 --- a/stacks/pinot-noir/packages_acc_cuda.yaml +++ b/stacks/pinot-noir/packages_acc_cuda.yaml @@ -66,10 +66,6 @@ packages: - spec: 'target={target}' when: '%gcc@{gcc_version}' - quantum-espresso: - require: - - spec: '+nvtx' - suite-sparse: require: - spec: '+cuda' diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml index b9b0f633ae143cb94f1703ebe1240c557747bc85..cc7f0d9ec5782f741b30617d0e389f6a6ea7e99d 100644 --- a/stacks/pinot-noir/packages_stack.yaml +++ b/stacks/pinot-noir/packages_stack.yaml @@ -263,10 +263,8 @@ packages: require: ['@5.15.2'] quantum-espresso: - require: - - spec: '++mpi +gipaw +scalapack hdf5=parallel' - - spec: '~openmp' - when: '%gcc' + require: ['+mpi', '+openmp', '~gipaw', '+scalapack', '+libxc', '~ipo'] + prefer: ['hdf5=parallel'] rust: require: ['+dev'] diff --git a/stacks/pinot-noir/spack.yaml b/stacks/pinot-noir/spack.yaml index bb0a9a7515a2d3058fc1285e3df0f6d8147bd5e6..1b9bdd5145b2cd53f59a21ea5c6d784020a2102d 100644 --- a/stacks/pinot-noir/spack.yaml +++ b/stacks/pinot-noir/spack.yaml @@ -265,7 +265,7 @@ spack: - mumps@5.6.2 - superlu-dist@8.2.1 #- quantum-espresso ++mpi +scalapack +gipaw - #- quantum-espresso ++mpi +scalapack +gipaw hdf5=parallel + - quantum-espresso - gcc_mpi_blas_codes: - armadillo +hdf5 ^arpack-ng ++mpi ^hdf5 ++mpi