Update docker files for Intel

- Exclude SIRIUS and libtorch from toolchain build
- Prepare for automatic Intel arch file generation

tools/docker/Dockerfile.prod_intel_psmp

@@ -24,6 +24,8 @@ RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --with-intelmpi \
     --with-mkl \
+    --with-libtorch=no \
+    --with-sirius=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.test_intel-psmp

@@ -24,6 +24,8 @@ RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --with-intelmpi \
     --with-mkl \
+    --with-libtorch=no \
+    --with-sirius=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.
@@ -60,18 +62,18 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
      ./scripts/
 RUN ./scripts/generate_arch_files.sh && rm -rf ./build
 
-# Install CP2K using Linux-intel-x86_64.psmp.
+# Install CP2K using local.psmp.
 WORKDIR /opt/cp2k
 COPY ./Makefile .
 COPY ./src ./src
 COPY ./exts ./exts
 COPY ./tools/build_utils ./tools/build_utils
-COPY ./arch/Linux-intel-x86_64.psmp /opt/cp2k/arch/
 RUN /bin/bash -c " \
-    ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain && \
+    mkdir -p arch && \
+    ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
-    ( make -j ARCH=Linux-intel-x86_64 VERSION=psmp &> /dev/null || true ) && \
+    ( make -j ARCH=local VERSION=psmp &> /dev/null || true ) && \
     rm -rf lib obj"
 COPY ./data ./data
 COPY ./tests ./tests
@@ -82,7 +84,7 @@ ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -o pipefail -c " \
     TESTOPTS="${TESTOPTS}" \
-    ./test_regtest.sh 'Linux-intel-x86_64' 'psmp' |& tee report.log && \
+    ./test_regtest.sh 'local' 'psmp' |& tee report.log && \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.

tools/docker/generate_dockerfiles.py

@@ -32,10 +32,12 @@ def main() -> None:
         f.write(regtest("psmp"))
 
     with OutputFile(f"Dockerfile.test_intel-psmp", args.check) as f:
-        f.write(toolchain_intel() + regtest("psmp", "Linux-intel-x86_64"))
+        f.write(toolchain_intel() + regtest("psmp", intel=True))
 
     with OutputFile(f"Dockerfile.prod_intel_psmp", args.check) as f:
-        f.write(toolchain_intel() + production("psmp", "Linux-intel-x86_64"))
+        f.write(
+            toolchain_intel() + production("psmp", "Linux-intel-x86_64", intel=True)
+        )
 
     with OutputFile(f"Dockerfile.test_nvhpc", args.check) as f:
         f.write(toolchain_nvhpc())
@@ -119,9 +121,11 @@ def main() -> None:
 
 
 # ======================================================================================
-def regtest(version: str, arch: str = "local", testopts: str = "") -> str:
+def regtest(
+    version: str, arch: str = "local", testopts: str = "", intel: bool = False
+) -> str:
     return (
-        install_cp2k(version=version, arch=arch)
+        install_cp2k(version=version, arch=arch, intel=intel)
         + rf"""
 # Run regression tests.
 ARG TESTOPTS="{testopts}"
@@ -307,9 +311,9 @@ def print_cached_report() -> str:
 
 
 # ======================================================================================
-def production(version: str, arch: str = "local") -> str:
+def production(version: str, arch: str = "local", intel: bool = False) -> str:
     return (
-        install_cp2k(version=version, arch=arch, revision=True, prod=True)
+        install_cp2k(version=version, arch=arch, revision=True, prod=True, intel=intel)
         + rf"""
 # Run regression tests.
 ARG TESTOPTS
@@ -331,7 +335,11 @@ def production(version: str, arch: str = "local") -> str:
 
 # ======================================================================================
 def install_cp2k(
-    version: str, arch: str, revision: bool = False, prod: bool = False
+    version: str,
+    arch: str,
+    revision: bool = False,
+    prod: bool = False,
+    intel: bool = False,
 ) -> str:
     input_lines = []
     run_lines = []
@@ -373,7 +381,7 @@ def install_cp2k(
         run_lines.append(f"rm -rf lib obj")
 
     # Ensure MPI is dynamically linked, which is needed e.g. for Shifter.
-    if version.startswith("p") and not "intel" in arch:
+    if version.startswith("p") and not intel:
         binary = f"./exe/{arch}/cp2k.{version}"
         run_lines.append(f"( [ ! -f {binary} ] || ldd {binary} | grep -q libmpi )")
 
@@ -490,6 +498,8 @@ def toolchain_intel() -> str:
         install_all="",
         with_intelmpi="",
         with_mkl="",
+        with_libtorch="no",
+        with_sirius="no",
     )