From aaa8291090c963388ed4dfd430359fe477e11862 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= <ole.schuett@cp2k.org>
Date: Wed, 23 Jul 2025 17:47:30 +0200
Subject: [PATCH] Docker: Migrate manual test to CMake

---
 CMakeLists.txt                       |  4 +++-
 src/CMakeLists.txt                   |  2 +-
 tools/docker/Dockerfile.test_manual  | 23 ++++++++++++-----------
 tools/docker/generate_dockerfiles.py |  4 ++--
 tools/docker/scripts/test_manual.sh  | 19 ++-----------------
 5 files changed, 20 insertions(+), 32 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 31c6e4c6ff..de9d1a1cb8 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -356,9 +356,11 @@ if(NOT Python_EXECUTABLE)
 endif()
 
 # get the git hash Get the latest abbreviated commit hash of the working branch
+# As a fall back, e.g. in a container, try reading a file named "REVISION".
 execute_process(
-  COMMAND git log -1 --format=%h
+  COMMAND bash -c "git log -1 --format=%h || cat REVISION"
   WORKING_DIRECTORY ${CMAKE_CURRENT_LIST_DIR}
+  ERROR_QUIET
   OUTPUT_VARIABLE CP2K_GIT_HASH
   OUTPUT_STRIP_TRAILING_WHITESPACE)
 
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 1334bb6da5..9ecdfdc59f 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1632,7 +1632,7 @@ add_fypp_sources(CP2K_SRCS ${CP2K_SRCS_F})
 # set the __SHORT_FILE__ per file for CP2K sources
 foreach(cp2k_src ${CP2K_SRCS})
   # add_fypp_sources returns a path in the current binary dir
-  get_filename_component(short_file "${cp2k_src}" NAME)
+  file(RELATIVE_PATH short_file "${CMAKE_BINARY_DIR}/src" "${cp2k_src}")
   set_source_files_properties(
     ${cp2k_src} PROPERTIES COMPILE_DEFINITIONS __SHORT_FILE__="${short_file}")
 endforeach()
diff --git a/tools/docker/Dockerfile.test_manual b/tools/docker/Dockerfile.test_manual
index d2a0e40599..74a65c4605 100644
--- a/tools/docker/Dockerfile.test_manual
+++ b/tools/docker/Dockerfile.test_manual
@@ -23,7 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
-    --with-dbcsr=no \
+    --with-dbcsr \
     --with-gcc=system \
     --dry-run
 
@@ -64,20 +64,21 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using local.psmp.
-WORKDIR /opt/cp2k
 ARG GIT_COMMIT_SHA
-COPY ./Makefile .
+ENV GIT_COMMIT_SHA=${GIT_COMMIT_SHA}
+
+# Install CP2K sources.
+WORKDIR /opt/cp2k
 COPY ./src ./src
-COPY ./exts ./exts
-COPY ./tools/build_utils ./tools/build_utils
-RUN /bin/bash -c " \
-    if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && \
-    mkdir -p arch && \
-    ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/"
 COPY ./data ./data
 COPY ./tests ./tests
-COPY ./tools/regtesting ./tools/regtesting
+COPY ./tools/build_utils ./tools/build_utils
+COPY ./cmake ./cmake
+COPY ./CMakeLists.txt .
+
+# Compile CP2K.
+COPY ./tools/docker/scripts/build_cp2k_cmake.sh .
+RUN ./build_cp2k_cmake.sh toolchain_all psmp
 
 # Generate manual.
 COPY ./docs ./docs
diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py
index 3ba7b60611..e90604143a 100755
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@@ -112,7 +112,7 @@ def main() -> None:
         f.write(conventions())
 
     with OutputFile(f"Dockerfile.test_manual", args.check) as f:
-        f.write(install_deps_toolchain())
+        f.write(install_deps_toolchain(with_dbcsr=""))
         f.write(manual())
 
     with OutputFile(f"Dockerfile.test_precommit", args.check) as f:
@@ -255,7 +255,7 @@ RUN /bin/bash -ec " \
 # ======================================================================================
 def manual() -> str:
     return (
-        install_cp2k(version="psmp", arch="local", revision=True)
+        install_cp2k_cmake(profile="toolchain_all", version="psmp", revision=True)
         + rf"""
 # Generate manual.
 COPY ./docs ./docs
diff --git a/tools/docker/scripts/test_manual.sh b/tools/docker/scripts/test_manual.sh
index 18126a0131..f1de8892b3 100755
--- a/tools/docker/scripts/test_manual.sh
+++ b/tools/docker/scripts/test_manual.sh
@@ -5,21 +5,6 @@
 # shellcheck disable=SC1091
 source /opt/cp2k-toolchain/install/setup
 
-echo -e "\n========== Compiling CP2K =========="
-cd /opt/cp2k
-echo -n "Compiling cp2k... "
-if make -j VERSION=psmp &> make.out; then
-  echo "done."
-else
-  echo -e "failed.\n\n"
-  tail -n 100 make.out
-  mkdir -p /workspace/artifacts/
-  cp make.out /workspace/artifacts/
-  echo -e "\nSummary: Compilation failed."
-  echo -e "Status: FAILED\n"
-  exit 0
-fi
-
 echo -e "\n========== Installing Dependencies =========="
 apt-get update -qq
 apt-get install -qq --no-install-recommends \
@@ -42,8 +27,8 @@ echo -e "\n========== Generating Manual =========="
 mkdir -p /workspace/artifacts/manual
 cd /workspace/artifacts/manual
 
-/opt/cp2k/exe/local/cp2k.psmp --version
-/opt/cp2k/exe/local/cp2k.psmp --xml
+/opt/cp2k/build/bin/cp2k.psmp --version
+/opt/cp2k/build/bin/cp2k.psmp --xml
 
 set +e # disable error trapping for remainder of script
 (