CMake support

.ci/include/cscs/00-variables.yml

@@ -9,5 +9,5 @@
 variables:
   UENV_NAME: tmlqcd
   UENV_VERSION: experimental
-  UENV_TAG: v0.0.6
-
+  UENV_TAG: v0.0.7
+  UENV_VERSION: v1

.ci/include/cscs/01-test-templates.yml

@@ -8,32 +8,31 @@ include:
   image: ${UENV_NAME}/${UENV_VERSION}:${UENV_TAG}
   variables:
     WITH_UENV_VIEW: "default"
-    CFLAGS: "-O3 -fopenmp -mtune=neoverse-v2 -mcpu=neoverse-v2"
-    CXXFLAGS: "-O3 -fopenmp -mtune=neoverse-v2 -mcpu=neoverse-v2"
-    LDFLAGS: "-fopenmp"
+#    CFLAGS: "-O3 -fopenmp -mtune=neoverse-v2 -mcpu=neoverse-v2"
+#    CXXFLAGS: "-O3 -fopenmp -mtune=neoverse-v2 -mcpu=neoverse-v2"
+#    LDFLAGS: "-fopenmp"
   before_script:
     - |
       if test "${SLURM_PROCID}" -eq "0"; then
         export CC="$(which mpicc)"
         export CXX="$(which mpicxx)"
-        mkdir -p install_dir
-        autoconf
-        ./configure \
-          --enable-quda_experimental \
-          --enable-mpi \
-          --enable-omp \
-          --with-mpidimension=4 \
-          --disable-sse2 \
-          --disable-sse3 \
-          --enable-alignment=32 \
-          --with-qudadir="/user-environment/env/default" \
-          --with-limedir="/user-environment/env/default" \
-          --with-lemondir="/user-environment/env/default" \
-          --with-lapack="-lopenblas -L/user-environment/env/default/lib" \
-          --with-cudadir="/user-environment/env/default/lib64" \
-          --prefix="$(pwd)/install_dir"
+        mkdir -p build_dir
+        cd build_dir
+        cmake -DCMAKE_PREFIX_PATH="/user-environment/env/default" \
+              -DTM_USE_MPI=ON \
+              -DTM_USE_CUDA=ON \
+              -DCMAKE_C_CFLAGS="-O3 -mtune=neoverse-v2 -mcpu=neoverse-v2" \
+              -DCMAKE_CXX_FLAGS="-O3 -mtune=neoverse-v2 -mcpu=neoverse-v2" \
+              -DCMAKE_CUDA_ARCHITECTURES=90a \
+              -DTM_USE_OMP=ON \
+              -DTM_USE_QUDA=ON \
+              -DTM_USE_LEMON=ON \
+              -DTM_USE_GAUGE_COPY=ON \
+              -DTM_USE_HALFSPINOR=ON \
+              -DCMAKE_INSTALL_PREFIX=../install_dir ..
         make
         make install
+        cd ..
         touch preparation-done-${CI_JOB_ID}
       fi
     - while test ! -f preparation-done-${CI_JOB_ID}; do sleep 5; done

.ci/uenv-recipes/tmlqcd/daint-gh200/compilers.yaml

@@ -1,2 +1,2 @@
 gcc:
-  version: "14.2"
+  version: "14.3"

.ci/uenv-recipes/tmlqcd/daint-gh200/config.yaml

@@ -2,10 +2,10 @@ name: tmlqcd
 store: /user-environment
 spack:
   repo: https://github.com/spack/spack.git
-  commit: releases/v1.0
+  commit: releases/v1.1
   packages:
     repo: https://github.com/spack/spack-packages.git
-    commit: releases/v2025.11
+    #commit: 
 modules: true
 description: "tmLQCD is a freely available software suite providing a set of tools to be used in lattice QCD simulations."
 version: 2

.ci/uenv-recipes/tmlqcd/daint-gh200/environments.yaml

@@ -2,6 +2,7 @@ gcc-env:
   compiler: [gcc]
   network:
       mpi: cray-mpich@8.1.32 +cuda
+      specs: ['libfabric@2.4.0+cuda']
   unify: true
   specs:
   - python@3.12
@@ -10,6 +11,7 @@ gcc-env:
   - lemonio
   - c-lime
   - openblas
+  - cmake@3.31
   - cuda
   variants:
   - +mpi

.ci/uenv-recipes/tmlqcd/daint-gh200/repo/packages/lemonio/package.py

@@ -2,27 +2,34 @@
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
 
-from spack_repo.builtin.build_systems.autotools import AutotoolsPackage
+from spack_repo.builtin.build_systems import cmake
+from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
 
 
 from spack.package import *
 
-class Lemonio(AutotoolsPackage):
+
+class Lemonio(CMakePackage):
     """LEMON: Lightweight Parallel I/O library for Lattice QCD."""
 
     homepage = "https://github.com/etmc/lemon"
-    git      = "https://github.com/etmc/lemon.git"
+    git = "https://github.com/etmc/lemon.git"
     license("GPL-3.0-or-later")
 
-    version('master', branch='master')
+    version("master", branch="master")
+    variant("shared", default=False, description="Build shared library")
+    depends_on("libtool", type="build", when="@master build_system=cmake")
+    depends_on("cmake@3.28:", type="build", when="@master build_system=cmake")
+
+    depends_on("mpi")
 
-    depends_on("autoconf", type="build", when="@master build_system=autotools")
-    depends_on("automake", type="build", when="@master build_system=autotools")
-    depends_on("libtool", type="build", when="@master build_system=autotools")
+    generator("ninja")
 
-    depends_on('mpi')
 
-    def configure_args(self):
-        args = []
-        args.append('CC={0}'.format(self.spec['mpi'].mpicc))
+class CMakeBuilder(cmake.CMakeBuilder):
+    def cmake_args(self):
+        spec = self.spec
+        args = [
+            self.define_from_variant("DBUILD_SHARED_LIBS", "shared"),
+        ]
         return args

.ci/uenv-recipes/tmlqcd/daint-gh200/repo/packages/tmlqcd/package.py

@@ -0,0 +1,116 @@
+# Copyright Spack Project Developers. See COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack_repo.builtin.build_systems import cmake
+from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
+from spack_repo.builtin.build_systems.rocm import ROCmPackage
+from spack_repo.builtin.build_systems.cuda import CudaPackage
+
+from spack.package import *
+
+
+class Tmlqcd(CMakePackage, CudaPackage, ROCmPackage):
+    """Base class for building tmlQCD."""
+
+    homepage = "https://www.itkp.uni-bonn.de/~urbach/software.html"
+    url = "https://github.com/etmc/tmLQCD/archive/refs/tags/rel-5-1-6.tar.gz"
+    git = "https://github.com/etmc/tmLQCD.git"
+    license("GPL-3.0-or-later")
+
+    maintainers("mtaillefumier")
+    version("master", branch="master")
+
+    variant("lemon", default=False, description="Enable the lemon backend")
+    variant("mpi", default=True, description="Enable mpi support")
+    variant("DDalphaAMG", default=False, description="Enable DAlphaAMG support")
+    variant("openmp", default=True, description="Enable OpenMP")
+    variant("fftw", default=True, description="Enable FFTW interface")
+    variant(
+        "persistent_mpi",
+        default=True,
+        description="Enable persistent mpi calls for spinor and gauge fields",
+        when="+mpi",
+    )
+    variant(
+        "nonblocking_mpi",
+        default=True,
+        description="Enable non-blocking mpi calls for spinor and gauge fields",
+        when="+mpi",
+    )
+    variant("fixedvolume", default=True, description="Enable fixed volume at compile time")
+    variant(
+        "alignment",
+        default="auto",
+        values=("none", "auto", "16", "32", "64"),
+        description="Automatically or expliclty align arrays",
+    )
+    variant("gauge_copy", default=True, description="Enable gauge field copy")
+    variant("half_spinor", default=True, description="Use a Dirac operator with half-spinor")
+    variant("shared", default=False, description="Enable shared library")
+    variant("shmem", default=False, description="Use shmem API")
+    variant("quda", default=True, description="Enable the QUDA library", when="+cuda")
+    variant("quda", default=True, description="Enable the QUDA library", when="+rocm")
+    variant(
+        "QPhiX", default=False, description="Enable the QPhiX library for Intel Xeon and Xeon Phis"
+    )
+    variant(
+        "mpi_dimensions",
+        default="4",
+        values=("1", "2", "3", "4", "x", "xy", "xyz"),
+        description="number of dimensions the mpi processes are distributed. the default is parallelization over all four dimensions txyz",
+        when="+mpi",
+    )
+
+    generator("ninja")
+
+    # language dependencies
+    depends_on("c", type="build")
+    depends_on("cxx", type="build")
+    depends_on("fortran", type="build")
+
+    # conflicts
+    conflicts("+cuda", when="cuda_arch=none")
+    conflicts("+rocm", when="amdgpu_target=none")
+conflicts("+cuda +rocm", msg="CUDA and ROCm support are mutually exclusive")
+
+    # hard dependencies
+    depends_on("c-lime")
+    depends_on("blas")
+    depends_on("lapack")
+    depends_on("pkgconfig", type="build")
+
+    # dependencies
+    depends_on("mpi", when="+mpi")
+    depends_on("lemon-io", when="+lemon")
+
+    with when("+quda"):
+        depends_on(
+            "quda+twisted_mass+twisted_clover+clover+ndeg_twisted_clover+ndeg_twisted_mass+wilson+qdp+staggered+usqcd+multigrid"
+        )
+
+        depends_on("quda+mpi", when="+mpi")
+        depends_on("quda+cuda", when="+cuda")
+        depends_on("quda+rocm", when="+rocm")
+
+    depends_on("fftw-api@3", when="+fftw")
+
+
+class CMakeBuilder(cmake.CMakeBuilder):
+    def cmake_args(self):
+        spec = self.spec
+        args = [
+            self.define_from_variant("DBUILD_SHARED_LIBS", "shared"),
+            self.define_from_variant("TM_USE_LEMON", "lemon"),
+            self.define_from_variant("TM_USE_MPI", "mpi"),
+            self.define_from_variant("TM_USE_QUDA", "quda"),
+            self.define_from_variant("TM_USE_CUDA", "cuda"),
+            self.define_from_variant("TM_USE_HIP", "cuda"),
+            self.define_from_variant("TM_USE_FFTW", "fftw"),
+            self.define_from_variant("TM_FIXEDVOLUME", "fixed_volume"),
+            self.define_from_variant("TM_USE_OMP", "openmp"),
+            self.define_from_variant("TM_USE_SHMEM", "shmem"),
+            self.define_from_variant("TM_USE_GAUGE_COPY", "gauge_copy"),
+            self.define_from_variant("TM_USE_HALFSPINOR", "half_spinor"),
+        ]
+        return args

.ci/uenv-recipes/tmlqcd/daint-gh200/repo/repo.yaml

@@ -1,2 +1,3 @@
 repo:
   namespace: apps
+  api: v2.2

.github/workflows/basic-build.yaml

@@ -35,16 +35,16 @@ jobs:
           repository: usqcd-software/c-lime
           path: lime
 
-      - name: autogen_lime
+      - name: create_builddir_lime
         working-directory: ${{github.workspace}}/lime
-        run: ./autogen.sh && mkdir build
+        run: mkdir build
 
       - name: build_lime
         working-directory: ${{github.workspace}}/lime/build
         run: |
           CC=gcc \
             CFLAGS="-march=haswell -mtune=haswell -O2" \
-            ../configure --prefix=$(pwd)/install_dir
+            cmake -DCMAKE_INSTALL_PREFIX=$(pwd)/install_dir .. >> config.log
           make -j
           make install
 
@@ -61,20 +61,19 @@ jobs:
           repository: etmc/lemon
           path: lemon
 
-      - name: autogen_lemon
+      - name: create_builddir_lemon
         working-directory: ${{github.workspace}}/lemon
         run: |
-          autoreconf -i -f
           mkdir build
 
       - name: build_lemon
         working-directory: ${{github.workspace}}/lemon/build
         run: |
           CC=mpicc \
             CFLAGS="-march=haswell -mtune=haswell -O2" \
-            ../configure --prefix=$(pwd)/install_dir
+            cmake -DCMAKE_INSTALL_PREFIX=$(pwd)/install_dir ..
           make -j
-          make install
+          make install > config.log
 
       - name: Archive lemon config.log
         if: ${{ always() }}
@@ -92,28 +91,19 @@ jobs:
         shell: bash
         run: mkdir ${{github.workspace}}/main/build
 
-      - name: autogen_tmlqcd
-        working-directory: ${{github.workspace}}/main
-        run: autoconf
-
       - name: configure_and_build
         shell: bash
         working-directory: ${{github.workspace}}/main/build
         run: |
-          CC=mpicc CXX=mpicxx \
-            LDFLAGS="-fopenmp" \
             CFLAGS="-O2 -mtune=haswell -march=haswell -mavx2 -mfma -DOMPI_SKIP_MPICXX -fopenmp" \
             CXXFLAGS="-O2 -mtune=haswell -march=haswell -mavx2 -mfma -DOMPI_SKIP_MPICXX -fopenmp" \
-            ../configure \
-            --enable-mpi \
-            --with-mpidimension=4 \
-            --enable-omp \
-            --disable-sse2 \
-            --disable-sse3 \
-            --with-limedir=${{github.workspace}}/lime/build/install_dir \
-            --with-lemondir=${{github.workspace}}/lemon/build/install_dir \
-            --with-lapack="-lblas -llapack" || cat config.log
-          make -j
+            cmake -DCMAKE_PREFIX_PATH="${{github.workspace}}/lime/build/install_dir;${{github.workspace}}/lemon/build/install_dir" \
+            -DTM_USE_MPI=ON \
+            -DTM_USE_OMP=ON \
+            -DTM_USE_LEMON=ON \
+            .. > config.log
+            cat config.log
+            make -j
 
       - name: Archive tmLQCD config.log
         if: ${{ always() }}
@@ -125,7 +115,7 @@ jobs:
       - name: nf2_rgmixedcg_hmc_tmcloverdetratio
         working-directory: ${{github.workspace}}/main/build
         run: |
-          mpirun -np 2 ./hmc_tm \
+          mpirun -np 2 src/bin/hmc_tm \
             -f ../doc/sample-input/sample-hmc-rgmixedcg-tmcloverdetratio.input
 
       - name: Archive nf2_rgmixedcg_hmc_tmcloverdetratio output