From 0df199bbba18fac5b02ab19e6765449316d91ce6 Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Fri, 27 Mar 2026 23:20:32 +0100
Subject: [PATCH] Disable libtorch for CI tester

---
 ci/cscs_daint_spack_psmp.yaml      |  4 ++--
 ci/cscs_daint_spack_psmp_h100.yaml |  4 ++--
 ci/cscs_eiger_spack_psmp.yaml      | 12 ++++++++----
 ci/cscs_eiger_spack_ssmp.yaml      | 12 ++++++++----
 4 files changed, 20 insertions(+), 12 deletions(-)

diff --git a/ci/cscs_daint_spack_psmp.yaml b/ci/cscs_daint_spack_psmp.yaml
index d22390441a..f9e7375bb9 100644
--- a/ci/cscs_daint_spack_psmp.yaml
+++ b/ci/cscs_daint_spack_psmp.yaml
@@ -36,7 +36,7 @@ build deps daint:
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: ""
+    FEATURE_FLAGS: "-df libtorch -ef openpmd -np 4"
 
 build cp2k daint:
   extends: .container-builder-cscs-gh200
@@ -57,7 +57,7 @@ build cp2k daint:
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: ""
+    FEATURE_FLAGS: "-df libtorch -ef openpmd -np 4"
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k daint:
diff --git a/ci/cscs_daint_spack_psmp_h100.yaml b/ci/cscs_daint_spack_psmp_h100.yaml
index cb8faafd81..57920c06f6 100644
--- a/ci/cscs_daint_spack_psmp_h100.yaml
+++ b/ci/cscs_daint_spack_psmp_h100.yaml
@@ -36,7 +36,7 @@ build deps daint:
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-gpu H100"
+    FEATURE_FLAGS: "-df libtorch -ef openpmd -gpu GH200 -np 4"
 
 build cp2k daint:
   extends: .container-builder-cscs-gh200
@@ -57,7 +57,7 @@ build cp2k daint:
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: "-gpu H100"
+    FEATURE_FLAGS: "-df libtorch -ef openpmd -gpu GH200 -np 4"
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k daint:
diff --git a/ci/cscs_eiger_spack_psmp.yaml b/ci/cscs_eiger_spack_psmp.yaml
index 95c56d25f0..d11d47fa6e 100644
--- a/ci/cscs_eiger_spack_psmp.yaml
+++ b/ci/cscs_eiger_spack_psmp.yaml
@@ -31,12 +31,14 @@ build deps eiger:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "CP2K_VERSION",
-      "FEATURE_FLAGS"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-ef openpmd"
+    FEATURE_FLAGS: "-df libtorch -ef openpmd"
+    NUM_PROCS: 32
 
 build cp2k eiger:
   extends: .container-builder-cscs-zen2
@@ -52,12 +54,14 @@ build cp2k eiger:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "DEPS_IMAGE",
-      "FEATURE_FLAGS"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: "-ef openpmd"
+    FEATURE_FLAGS: "-df libtorch -ef openpmd"
+    NUM_PROCS: 32
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k eiger:
diff --git a/ci/cscs_eiger_spack_ssmp.yaml b/ci/cscs_eiger_spack_ssmp.yaml
index efa643956a..307cc8c75e 100644
--- a/ci/cscs_eiger_spack_ssmp.yaml
+++ b/ci/cscs_eiger_spack_ssmp.yaml
@@ -30,12 +30,14 @@ build deps eiger:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "CP2K_VERSION",
-      "FEATURE_FLAGS"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: ""
+    FEATURE_FLAGS: "-df libtorch"
+    NUM_PROCS: 32
 
 build cp2k eiger:
   extends: .container-builder-cscs-zen2
@@ -51,12 +53,14 @@ build cp2k eiger:
     DOCKER_BUILD_ARGS: '[
       "BASE_IMAGE",
       "DEPS_IMAGE",
-      "FEATURE_FLAGS"
+      "FEATURE_FLAGS",
+      "NUM_PROCS"
     ]'
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: ""
+    FEATURE_FLAGS: "-df libtorch"
+    NUM_PROCS: 32
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
 
 test cp2k eiger: