diff --git a/arch/Linux-intel-x86_64.psmp b/arch/Linux-intel-x86_64.psmp index 6eddcd18ea..5bc23a6388 100644 --- a/arch/Linux-intel-x86_64.psmp +++ b/arch/Linux-intel-x86_64.psmp @@ -13,7 +13,7 @@ # Optionally, the Intel compiler version can be specified as argument. # Replace or adapt the "module add" commands below if needed. # -# Author: Matthias Krack (03.02.2023) +# Author: Matthias Krack (01.03.2023) # # \ if [[ "${0}" == "${BASH_SOURCE}" ]]; then \ @@ -55,7 +55,7 @@ USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 -USE_SIRIUS := 7.4.3 +#USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 diff --git a/tools/docker/Dockerfile.prod_cuda_A100 b/tools/docker/Dockerfile.prod_cuda_A100 index 6b7497f723..cb9f7d3580 100644 --- a/tools/docker/Dockerfile.prod_cuda_A100 +++ b/tools/docker/Dockerfile.prod_cuda_A100 @@ -91,6 +91,9 @@ RUN /bin/bash -c " \ make -j ARCH=local_cuda VERSION=psmp && \ ln -sf ./cp2k.psmp ./exe/local_cuda/cp2k && \ ln -sf ./cp2k_shell.psmp ./exe/local_cuda/cp2k_shell && \ + ln -sf ./graph.psmp ./exe/local_cuda/graph && \ + ln -sf ./dumpdcd.psmp ./exe/local_cuda/dumpdcd && \ + ln -sf ./xyz2dcd.psmp ./exe/local_cuda/xyz2dcd && \ rm -rf lib obj exe/local_cuda/libcp2k_unittest.psmp && \ ( [ ! -f ./exe/local_cuda/cp2k.psmp ] || ldd ./exe/local_cuda/cp2k.psmp | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_cuda_P100 b/tools/docker/Dockerfile.prod_cuda_P100 index 5f40b5865c..8d8badf84d 100644 --- a/tools/docker/Dockerfile.prod_cuda_P100 +++ b/tools/docker/Dockerfile.prod_cuda_P100 @@ -91,6 +91,9 @@ RUN /bin/bash -c " \ make -j ARCH=local_cuda VERSION=psmp && \ ln -sf ./cp2k.psmp ./exe/local_cuda/cp2k && \ ln -sf ./cp2k_shell.psmp ./exe/local_cuda/cp2k_shell && \ + ln -sf ./graph.psmp ./exe/local_cuda/graph && \ + ln -sf ./dumpdcd.psmp ./exe/local_cuda/dumpdcd && \ + ln -sf ./xyz2dcd.psmp ./exe/local_cuda/xyz2dcd && \ rm -rf lib obj exe/local_cuda/libcp2k_unittest.psmp && \ ( [ ! -f ./exe/local_cuda/cp2k.psmp ] || ldd ./exe/local_cuda/cp2k.psmp | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_cuda_V100 b/tools/docker/Dockerfile.prod_cuda_V100 index 0002a2c9ec..2dc5e2ef49 100644 --- a/tools/docker/Dockerfile.prod_cuda_V100 +++ b/tools/docker/Dockerfile.prod_cuda_V100 @@ -91,6 +91,9 @@ RUN /bin/bash -c " \ make -j ARCH=local_cuda VERSION=psmp && \ ln -sf ./cp2k.psmp ./exe/local_cuda/cp2k && \ ln -sf ./cp2k_shell.psmp ./exe/local_cuda/cp2k_shell && \ + ln -sf ./graph.psmp ./exe/local_cuda/graph && \ + ln -sf ./dumpdcd.psmp ./exe/local_cuda/dumpdcd && \ + ln -sf ./xyz2dcd.psmp ./exe/local_cuda/xyz2dcd && \ rm -rf lib obj exe/local_cuda/libcp2k_unittest.psmp && \ ( [ ! -f ./exe/local_cuda/cp2k.psmp ] || ldd ./exe/local_cuda/cp2k.psmp | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_generic_pdbg b/tools/docker/Dockerfile.prod_generic_pdbg index 79f44139b8..adc8e93622 100644 --- a/tools/docker/Dockerfile.prod_generic_pdbg +++ b/tools/docker/Dockerfile.prod_generic_pdbg @@ -76,6 +76,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=pdbg && \ ln -sf ./cp2k.pdbg ./exe/local/cp2k && \ ln -sf ./cp2k_shell.pdbg ./exe/local/cp2k_shell && \ + ln -sf ./graph.pdbg ./exe/local/graph && \ + ln -sf ./dumpdcd.pdbg ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.pdbg ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.pdbg && \ ( [ ! -f ./exe/local/cp2k.pdbg ] || ldd ./exe/local/cp2k.pdbg | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_generic_psmp b/tools/docker/Dockerfile.prod_generic_psmp index ea69c35f2f..a3c1cda803 100644 --- a/tools/docker/Dockerfile.prod_generic_psmp +++ b/tools/docker/Dockerfile.prod_generic_psmp @@ -76,6 +76,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=psmp && \ ln -sf ./cp2k.psmp ./exe/local/cp2k && \ ln -sf ./cp2k_shell.psmp ./exe/local/cp2k_shell && \ + ln -sf ./graph.psmp ./exe/local/graph && \ + ln -sf ./dumpdcd.psmp ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.psmp ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.psmp && \ ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_generic_sdbg b/tools/docker/Dockerfile.prod_generic_sdbg index 4ce93aba33..1e2bf3b9ae 100644 --- a/tools/docker/Dockerfile.prod_generic_sdbg +++ b/tools/docker/Dockerfile.prod_generic_sdbg @@ -76,6 +76,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=sdbg && \ ln -sf ./cp2k.sdbg ./exe/local/cp2k && \ ln -sf ./cp2k_shell.sdbg ./exe/local/cp2k_shell && \ + ln -sf ./graph.sdbg ./exe/local/graph && \ + ln -sf ./dumpdcd.sdbg ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.sdbg ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.sdbg" COPY ./data ./data COPY ./tests ./tests diff --git a/tools/docker/Dockerfile.prod_generic_ssmp b/tools/docker/Dockerfile.prod_generic_ssmp index f761c841ca..f7f1522981 100644 --- a/tools/docker/Dockerfile.prod_generic_ssmp +++ b/tools/docker/Dockerfile.prod_generic_ssmp @@ -76,6 +76,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=ssmp && \ ln -sf ./cp2k.ssmp ./exe/local/cp2k && \ ln -sf ./cp2k_shell.ssmp ./exe/local/cp2k_shell && \ + ln -sf ./graph.ssmp ./exe/local/graph && \ + ln -sf ./dumpdcd.ssmp ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.ssmp ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.ssmp" COPY ./data ./data COPY ./tests ./tests diff --git a/tools/docker/Dockerfile.prod_intel_psmp b/tools/docker/Dockerfile.prod_intel_psmp new file mode 100644 index 0000000000..3686c132bd --- /dev/null +++ b/tools/docker/Dockerfile.prod_intel_psmp @@ -0,0 +1,101 @@ +# +# This file was created by generate_dockerfiles.py. +# Usage: docker build -f ./Dockerfile.prod_intel_psmp ../../ +# + +FROM intel/oneapi-hpckit:2023.0.0-devel-ubuntu22.04 + +# Install requirements for the toolchain. +WORKDIR /opt/cp2k-toolchain +COPY ./tools/toolchain/install_requirements*.sh ./ +RUN ./install_requirements.sh ubuntu + +# Install the toolchain. +RUN mkdir scripts +COPY ./tools/toolchain/scripts/VERSION \ + ./tools/toolchain/scripts/parse_if.py \ + ./tools/toolchain/scripts/tool_kit.sh \ + ./tools/toolchain/scripts/common_vars.sh \ + ./tools/toolchain/scripts/signal_trap.sh \ + ./tools/toolchain/scripts/get_openblas_arch.sh \ + ./scripts/ +COPY ./tools/toolchain/install_cp2k_toolchain.sh . +RUN ./install_cp2k_toolchain.sh \ + --install-all \ + --with-intelmpi \ + --with-mkl \ + --with-sirius=no \ + --dry-run + +# Dry-run leaves behind config files for the followup install scripts. +# This breaks up the lengthy installation into smaller docker build steps. +COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ +RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ +RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ +RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ +RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ +RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ +RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ +RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ +RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ +RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build + +COPY ./tools/toolchain/scripts/arch_base.tmpl \ + ./tools/toolchain/scripts/generate_arch_files.sh \ + ./scripts/ +RUN ./scripts/generate_arch_files.sh && rm -rf ./build + +# Install CP2K using Linux-intel-x86_64.psmp. +WORKDIR /opt/cp2k +ARG GIT_COMMIT_SHA +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 " \ + if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && \ + ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain && \ + echo 'Compiling cp2k...' && \ + source /opt/cp2k-toolchain/install/setup && \ + make -j ARCH=Linux-intel-x86_64 VERSION=psmp && \ + ln -sf ./cp2k.psmp ./exe/Linux-intel-x86_64/cp2k && \ + ln -sf ./cp2k_shell.psmp ./exe/Linux-intel-x86_64/cp2k_shell && \ + ln -sf ./graph.psmp ./exe/Linux-intel-x86_64/graph && \ + ln -sf ./dumpdcd.psmp ./exe/Linux-intel-x86_64/dumpdcd && \ + ln -sf ./xyz2dcd.psmp ./exe/Linux-intel-x86_64/xyz2dcd && \ + rm -rf lib obj exe/Linux-intel-x86_64/libcp2k_unittest.psmp" +COPY ./data ./data +COPY ./tests ./tests +COPY ./tools/regtesting ./tools/regtesting + +# Run regression tests. +ARG TESTOPTS +RUN /bin/bash -c " \ + source /opt/cp2k-toolchain/install/setup && \ + ./tools/regtesting/do_regtest.py 'Linux-intel-x86_64' 'psmp' "${TESTOPTS}" |& tee regtests.log && \ + rm -rf regtesting" + +# Setup entry point for production. +COPY ./tools/docker/scripts/prod_entrypoint.sh ./ +WORKDIR /mnt +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "Linux-intel-x86_64", "psmp"] +CMD ["cp2k", "--help"] + +#EOF diff --git a/tools/docker/Dockerfile.prod_pdbg b/tools/docker/Dockerfile.prod_pdbg index 4a428be2db..c4d6d1107a 100644 --- a/tools/docker/Dockerfile.prod_pdbg +++ b/tools/docker/Dockerfile.prod_pdbg @@ -75,6 +75,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=pdbg && \ ln -sf ./cp2k.pdbg ./exe/local/cp2k && \ ln -sf ./cp2k_shell.pdbg ./exe/local/cp2k_shell && \ + ln -sf ./graph.pdbg ./exe/local/graph && \ + ln -sf ./dumpdcd.pdbg ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.pdbg ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.pdbg && \ ( [ ! -f ./exe/local/cp2k.pdbg ] || ldd ./exe/local/cp2k.pdbg | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_psmp b/tools/docker/Dockerfile.prod_psmp index 42a40fc60e..a900e592b5 100644 --- a/tools/docker/Dockerfile.prod_psmp +++ b/tools/docker/Dockerfile.prod_psmp @@ -75,6 +75,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=psmp && \ ln -sf ./cp2k.psmp ./exe/local/cp2k && \ ln -sf ./cp2k_shell.psmp ./exe/local/cp2k_shell && \ + ln -sf ./graph.psmp ./exe/local/graph && \ + ln -sf ./dumpdcd.psmp ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.psmp ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.psmp && \ ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" COPY ./data ./data diff --git a/tools/docker/Dockerfile.prod_sdbg b/tools/docker/Dockerfile.prod_sdbg index e45886ed85..ca40fa7827 100644 --- a/tools/docker/Dockerfile.prod_sdbg +++ b/tools/docker/Dockerfile.prod_sdbg @@ -75,6 +75,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=sdbg && \ ln -sf ./cp2k.sdbg ./exe/local/cp2k && \ ln -sf ./cp2k_shell.sdbg ./exe/local/cp2k_shell && \ + ln -sf ./graph.sdbg ./exe/local/graph && \ + ln -sf ./dumpdcd.sdbg ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.sdbg ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.sdbg" COPY ./data ./data COPY ./tests ./tests diff --git a/tools/docker/Dockerfile.prod_ssmp b/tools/docker/Dockerfile.prod_ssmp index 231a0075a8..6df1a10252 100644 --- a/tools/docker/Dockerfile.prod_ssmp +++ b/tools/docker/Dockerfile.prod_ssmp @@ -75,6 +75,9 @@ RUN /bin/bash -c " \ make -j ARCH=local VERSION=ssmp && \ ln -sf ./cp2k.ssmp ./exe/local/cp2k && \ ln -sf ./cp2k_shell.ssmp ./exe/local/cp2k_shell && \ + ln -sf ./graph.ssmp ./exe/local/graph && \ + ln -sf ./dumpdcd.ssmp ./exe/local/dumpdcd && \ + ln -sf ./xyz2dcd.ssmp ./exe/local/xyz2dcd && \ rm -rf lib obj exe/local/libcp2k_unittest.ssmp" COPY ./data ./data COPY ./tests ./tests diff --git a/tools/docker/Dockerfile.test_intel-psmp b/tools/docker/Dockerfile.test_intel-psmp index aa218ec390..2478a117d0 100644 --- a/tools/docker/Dockerfile.test_intel-psmp +++ b/tools/docker/Dockerfile.test_intel-psmp @@ -3,11 +3,7 @@ # Usage: docker build -f ./Dockerfile.test_intel-psmp ../../ # -FROM intel/oneapi-hpckit:2022.2-devel-ubuntu20.04 - -# Without this cp2k segfaults right after startup. -# See https://github.com/cp2k/cp2k/issues/1936 -ENV I_MPI_FABRICS='shm' +FROM intel/oneapi-hpckit:2023.0.0-devel-ubuntu22.04 # Install requirements for the toolchain. WORKDIR /opt/cp2k-toolchain @@ -25,12 +21,9 @@ COPY ./tools/toolchain/scripts/VERSION \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ - --with-intel \ + --install-all \ --with-intelmpi \ - --with-libint=no \ - --with-elpa=no \ - --with-quip=no \ - --with-spfft=no \ + --with-mkl \ --with-sirius=no \ --dry-run @@ -68,20 +61,19 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ ./scripts/ RUN ./scripts/generate_arch_files.sh && rm -rf ./build -# Install CP2K using local.psmp. +# Install CP2K using Linux-intel-x86_64.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 " \ - mkdir -p arch && \ - ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && \ + ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain && \ echo 'Compiling cp2k...' && \ source /opt/cp2k-toolchain/install/setup && \ - ( make -j ARCH=local VERSION=psmp &> /dev/null || true ) && \ - rm -rf lib obj && \ - ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" + ( make -j ARCH=Linux-intel-x86_64 VERSION=psmp &> /dev/null || true ) && \ + rm -rf lib obj" COPY ./data ./data COPY ./tests ./tests COPY ./tools/regtesting ./tools/regtesting @@ -91,7 +83,7 @@ ARG TESTOPTS="" COPY ./tools/docker/scripts/test_regtest.sh ./ RUN /bin/bash -o pipefail -c " \ TESTOPTS="${TESTOPTS}" \ - ./test_regtest.sh 'local' 'psmp' |& tee report.log && \ + ./test_regtest.sh 'Linux-intel-x86_64' 'psmp' |& tee report.log && \ rm -rf regtesting" # Output the report if the image is old and was therefore pulled from the build cache. diff --git a/tools/docker/Dockerfile.test_minimal b/tools/docker/Dockerfile.test_minimal index 12ffa41572..173ce1c59d 100644 --- a/tools/docker/Dockerfile.test_minimal +++ b/tools/docker/Dockerfile.test_minimal @@ -67,6 +67,7 @@ COPY ./exts ./exts COPY ./tools/build_utils ./tools/build_utils COPY ./arch/minimal.sdbg /opt/cp2k/arch/ RUN /bin/bash -c " \ + ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain && \ echo 'Compiling cp2k...' && \ source /opt/cp2k-toolchain/install/setup && \ ( make -j ARCH=minimal VERSION=sdbg &> /dev/null || true ) && \ diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index ea8e49dc00..6185eff801 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -32,7 +32,10 @@ def main() -> None: f.write(regtest("psmp")) with OutputFile(f"Dockerfile.test_intel-psmp", args.check) as f: - f.write(toolchain_intel() + regtest("psmp")) + f.write(toolchain_intel() + regtest("psmp", "Linux-intel-x86_64")) + + with OutputFile(f"Dockerfile.prod_intel_psmp", args.check) as f: + f.write(toolchain_intel() + production("psmp", "Linux-intel-x86_64")) with OutputFile(f"Dockerfile.test_nvhpc", args.check) as f: f.write(toolchain_nvhpc()) @@ -351,6 +354,7 @@ def install_cp2k( run_lines.append(f"ln -vs {arch_file} ./arch/") else: input_lines.append(f"COPY ./arch/{arch}.{version} /opt/cp2k/arch/") + run_lines.append(f"ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain") run_lines.append("echo 'Compiling cp2k...'") run_lines.append("source /opt/cp2k-toolchain/install/setup") @@ -360,13 +364,16 @@ def install_cp2k( run_lines.append(build_command) run_lines.append(f"ln -sf ./cp2k.{version} ./exe/{arch}/cp2k") run_lines.append(f"ln -sf ./cp2k_shell.{version} ./exe/{arch}/cp2k_shell") + run_lines.append(f"ln -sf ./graph.{version} ./exe/{arch}/graph") + run_lines.append(f"ln -sf ./dumpdcd.{version} ./exe/{arch}/dumpdcd") + run_lines.append(f"ln -sf ./xyz2dcd.{version} ./exe/{arch}/xyz2dcd") run_lines.append(f"rm -rf lib obj exe/{arch}/libcp2k_unittest.{version}") else: run_lines.append(f"( {build_command} &> /dev/null || true )") run_lines.append(f"rm -rf lib obj") # Ensure MPI is dynamically linked, which is needed e.g. for Shifter. - if version.startswith("p"): + if version.startswith("p") and not "intel" in arch: binary = f"./exe/{arch}/cp2k.{version}" run_lines.append(f"( [ ! -f {binary} ] || ldd {binary} | grep -q libmpi )") @@ -476,21 +483,14 @@ RUN ln -sf /usr/bin/gcc-{gcc_version} /usr/local/bin/gcc && \ # ====================================================================================== def toolchain_intel() -> str: return rf""" -FROM intel/oneapi-hpckit:2022.2-devel-ubuntu20.04 - -# Without this cp2k segfaults right after startup. -# See https://github.com/cp2k/cp2k/issues/1936 -ENV I_MPI_FABRICS='shm' +FROM intel/oneapi-hpckit:2023.0.0-devel-ubuntu22.04 """ + install_toolchain( base_image="ubuntu", - with_intel="", + install_all="", with_intelmpi="", - with_libint="no", # https://github.com/cp2k/cp2k/issues/1999 - with_elpa="no", # MPI does not provide a sufficient threading level for OpenMP. - with_quip="no", # Intel compiler is currently not supported. - with_spfft="no", # Spawns infinite chain of mpiicpc sub-processes. - with_sirius="no", # Requires spfft. + with_mkl="", + with_sirius="no", )