gromacs +cp2k: build in CI (#40494)

* gromacs +cp2k: build in CI * libxsmm: x86 only * attempt to fix dbcsr + new mpich * use c11 standard * gromacs: does not depend on dbcsr * cp2k: build with cmake in CI, s.t. dbcsr is a separate package * cp2k: cmake patches for config files and C/C++ std * cp2k: remove unnecessary constraints due to patch
2023-10-20 16:20:20 +02:00
parent a0e33bf7b0
commit 4bade7ef96
8 changed files with 623 additions and 7 deletions
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
@@ -101,6 +101,7 @@ spack:
  - gmp
  - gotcha
  - gptune ~mpispawn
+  - gromacs +cp2k ^cp2k build_system=cmake
  - h5bench
  - hdf5-vol-async
  - hdf5-vol-cache
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
@@ -101,6 +101,7 @@ spack:
  - gmp
  - gotcha
  - gptune
+  - gromacs +cp2k ^cp2k build_system=cmake
  - h5bench
  - hdf5-vol-async
  - hdf5-vol-cache
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
@@ -107,6 +107,7 @@ spack:
  - gmp
  - gotcha
  - gptune ~mpispawn
+  - gromacs +cp2k ^cp2k build_system=cmake
  - h5bench
  - hdf5-vol-async
  - hdf5-vol-cache