From 266bbad8cdd4343fdacb48bab5f744a43f200cd9 Mon Sep 17 00:00:00 2001
From: eugeneswalker <38933153+eugeneswalker@users.noreply.github.com>
Date: Thu, 25 Jan 2024 11:48:25 -0800
Subject: [PATCH] e4s: add gromacs (#42266)

---
 .../gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml   | 3 +++
 .../gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml   | 3 +++
 .../spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml  | 1 +
 share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml | 1 +
 share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml       | 2 ++
 5 files changed, 10 insertions(+)

diff --git a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml
index 3d6c957da8..1e64ad8e17 100644
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml
@@ -199,6 +199,7 @@ spack:
   - chai ~benchmarks ~tests +cuda cuda_arch=75 ^umpire ~shared
   - flecsi +cuda cuda_arch=75
   - ginkgo +cuda cuda_arch=75
+  - gromacs +cuda cuda_arch=75
   - heffte +cuda cuda_arch=75
   - hpx +cuda cuda_arch=75
   - hypre +cuda cuda_arch=75
@@ -244,6 +245,7 @@ spack:
   - chai ~benchmarks ~tests +cuda cuda_arch=80 ^umpire ~shared
   - flecsi +cuda cuda_arch=80
   - ginkgo +cuda cuda_arch=80
+  - gromacs +cuda cuda_arch=80
   - heffte +cuda cuda_arch=80
   - hpx +cuda cuda_arch=80
   - hypre +cuda cuda_arch=80
@@ -289,6 +291,7 @@ spack:
   - chai ~benchmarks ~tests +cuda cuda_arch=90 ^umpire ~shared
   - flecsi +cuda cuda_arch=90
   - ginkgo +cuda cuda_arch=90
+  - gromacs +cuda cuda_arch=90
   - heffte +cuda cuda_arch=90
   - hpx +cuda cuda_arch=90
   - kokkos +wrapper +cuda cuda_arch=90
diff --git a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
index f5c28587b2..b25d1c228e 100644
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
@@ -197,6 +197,7 @@ spack:
   - chai ~benchmarks ~tests +cuda cuda_arch=75 ^umpire ~shared
   - flecsi +cuda cuda_arch=75
   - ginkgo +cuda cuda_arch=75
+  - gromacs +cuda cuda_arch=75
   - heffte +cuda cuda_arch=75
   - hpx +cuda cuda_arch=75
   - hypre +cuda cuda_arch=75
@@ -242,6 +243,7 @@ spack:
   - chai ~benchmarks ~tests +cuda cuda_arch=80 ^umpire ~shared
   - flecsi +cuda cuda_arch=80
   - ginkgo +cuda cuda_arch=80
+  - gromacs +cuda cuda_arch=80
   - heffte +cuda cuda_arch=80
   - hpx +cuda cuda_arch=80
   - hypre +cuda cuda_arch=80
@@ -287,6 +289,7 @@ spack:
   - chai ~benchmarks ~tests +cuda cuda_arch=90 ^umpire ~shared
   - flecsi +cuda cuda_arch=90
   - ginkgo +cuda cuda_arch=90
+  - gromacs +cuda cuda_arch=90
   - heffte +cuda cuda_arch=90
   - hpx +cuda cuda_arch=90
   - kokkos +wrapper +cuda cuda_arch=90
diff --git a/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml b/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
index 3bcd31f808..7d115ae588 100644
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
@@ -98,6 +98,7 @@ spack:
   - gmp
   - gotcha
   - gptune ~mpispawn
+  - gromacs
   - h5bench
   - hdf5-vol-async
   - hdf5-vol-cache
diff --git a/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml b/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
index 511f48e745..f383575513 100644
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
@@ -202,6 +202,7 @@ spack:
   - exago +mpi +python +raja +hiop ~rocm +cuda cuda_arch=70 ~ipopt ^hiop@1.0.0 ~sparse +mpi +raja ~rocm +cuda cuda_arch=70 #^raja@0.14.0
   - flecsi +cuda cuda_arch=70
   - ginkgo +cuda cuda_arch=70
+  - gromacs +cuda cuda_arch=70
   - heffte +cuda cuda_arch=70
   - hpx +cuda cuda_arch=70
   - hypre +cuda cuda_arch=70
diff --git a/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml b/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
index 70fff7c477..4de2922ffc 100644
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
@@ -211,6 +211,7 @@ spack:
   - exago +mpi +python +raja +hiop ~rocm +cuda cuda_arch=80 ~ipopt ^hiop@1.0.0 ~sparse +mpi +raja ~rocm +cuda cuda_arch=80 #^raja@0.14.0
   - flecsi +cuda cuda_arch=80
   - ginkgo +cuda cuda_arch=80
+  - gromacs +cuda cuda_arch=80
   - heffte +cuda cuda_arch=80
   - hpx +cuda cuda_arch=80
   - hypre +cuda cuda_arch=80
@@ -254,6 +255,7 @@ spack:
   - cusz +cuda cuda_arch=90
   - flecsi +cuda cuda_arch=90
   - ginkgo +cuda cuda_arch=90
+  - gromacs +cuda cuda_arch=90
   - heffte +cuda cuda_arch=90
   - hpx +cuda cuda_arch=90
   - kokkos +wrapper +cuda cuda_arch=90