precommit: Upgrade to Ubuntu 24.04

src/dbm/dbm_mpi.c

@@ -210,7 +210,7 @@ void dbm_mpi_comm_free(dbm_mpi_comm_t *comm) {
 #if defined(__parallel)
   CHECK(MPI_Comm_free(comm));
 #else
-  (void)comm;  // mark used
+  (void)comm; // mark used
 #endif
 }
 

src/dbm/dbm_multiply.c

@@ -113,7 +113,7 @@ static void backend_upload_packs(const dbm_pack_t *pack_a,
 #if defined(__OFFLOAD) && !defined(__NO_OFFLOAD_DBM)
   dbm_multiply_gpu_upload_packs(pack_a, pack_b, &ctx->gpu);
 #else
-  (void)pack_a;   // mark as used
+  (void)pack_a; // mark as used
   (void)pack_b;
   (void)ctx;
 #endif

src/dbm/dbm_multiply_cpu.c

@@ -12,7 +12,7 @@
 #if defined(__LIBXSMM)
 #include <libxsmm.h>
 #if !defined(DBM_LIBXSMM_PREFETCH)
-//#define DBM_LIBXSMM_PREFETCH LIBXSMM_GEMM_PREFETCH_AL2_AHEAD
+// #define DBM_LIBXSMM_PREFETCH LIBXSMM_GEMM_PREFETCH_AL2_AHEAD
 #define DBM_LIBXSMM_PREFETCH LIBXSMM_GEMM_PREFETCH_NONE
 #endif
 #if LIBXSMM_VERSION4(1, 17, 0, 3710) > LIBXSMM_VERSION_NUMBER

src/dbm/dbm_multiply_opencl.cl

@@ -21,7 +21,7 @@
 
 #define SINT short
 
-#define DIVUP(A, B) (((A) + (B)-1) / (B))
+#define DIVUP(A, B) (((A) + (B) - 1) / (B))
 #define NUP(N, UP) (DIVUP(N, UP) * (UP))
 #define BLR(N, BN) (NUP(N, BN) - (N))
 
@@ -68,7 +68,7 @@
           const SINT m = m0 + x, n = n0 + y;                                   \
           if (m < XM(TASK) && n < XN(TASK)) {                                  \
             const int idx = IDT(m, n, XM(TASK), XN(TASK));                     \
-            ACCUMULATE((CMAT) + XC(TASK) + idx, (ALPHA)*r);                    \
+            ACCUMULATE((CMAT) + XC(TASK) + idx, (ALPHA) * r);                  \
           }                                                                    \
         }                                                                      \
       }                                                                        \
@@ -186,7 +186,7 @@ dbm_multiply(double alpha, int itask, int ntasks, int size,
     const int max_m = size / ntasks, tid = i / max_m;
     const SINT m = i - tid * max_m;
     global const dbm_task_t *const task = &tasks[itask + tid];
-    if (m < XM(task)) {           /* valid task */
+    if (m < XM(task)) { /* valid task */
 #if defined(BCST_WG)
       if (XM(task) <= XN(task)) { /* BCST_WG to broadcast B-values */
         DBM_MULTIPLY(alpha, task, amat, bmat, cmat, m, BN, BCST_WG);

src/grid/cpu/grid_cpu_collint.h

@@ -249,15 +249,13 @@ ortho_cxy_to_cx(const int lp, const int j1, const int j2, const int cmax,
  * \brief Loop body of ortho_cxy_to_grid to be inlined for low values of lp.
  * \author Ole Schuett
  ******************************************************************************/
-static inline void __attribute__((always_inline))
-ortho_cxy_to_grid_low(const int lp, const int j1, const int j2, const int kg1,
-                      const int kg2, const int jg1, const int jg2,
-                      const int cmax, const double pol[3][lp + 1][2 * cmax + 1],
-                      const int map[3][2 * cmax + 1],
-                      const int sections[3][2 * cmax + 1],
-                      const int npts_local[3], int **sphere_bounds_iter,
-                      double *cx, GRID_CONST_WHEN_COLLOCATE double *cxy,
-                      GRID_CONST_WHEN_INTEGRATE double *grid) {
+static inline void __attribute__((always_inline)) ortho_cxy_to_grid_low(
+    const int lp, const int j1, const int j2, const int kg1, const int kg2,
+    const int jg1, const int jg2, const int cmax,
+    const double pol[3][lp + 1][2 * cmax + 1], const int map[3][2 * cmax + 1],
+    const int sections[3][2 * cmax + 1], const int npts_local[3],
+    int **sphere_bounds_iter, double *cx, GRID_CONST_WHEN_COLLOCATE double *cxy,
+    GRID_CONST_WHEN_INTEGRATE double *grid) {
 
 #if (GRID_DO_COLLOCATE)
   // collocate
@@ -499,15 +497,13 @@ ortho_cxyz_to_grid(const int lp, const double zetp, const double dh[3][3],
  * \brief Collocates coefficients C_i onto the grid for general case.
  * \author Ole Schuett
  ******************************************************************************/
-static inline void __attribute__((always_inline))
-general_ci_to_grid(const int lp, const int jg, const int kg, const int ismin,
-                   const int ismax, const int npts_local[3],
-                   const int index_min[3], const int index_max[3],
-                   const int map_i[], const int sections_i[],
-                   const double gp[3], const int k, const int j,
-                   const double exp_ij[], const double exp_jk[],
-                   const double exp_ki[], GRID_CONST_WHEN_COLLOCATE double *ci,
-                   GRID_CONST_WHEN_INTEGRATE double *grid) {
+static inline void __attribute__((always_inline)) general_ci_to_grid(
+    const int lp, const int jg, const int kg, const int ismin, const int ismax,
+    const int npts_local[3], const int index_min[3], const int index_max[3],
+    const int map_i[], const int sections_i[], const double gp[3], const int k,
+    const int j, const double exp_ij[], const double exp_jk[],
+    const double exp_ki[], GRID_CONST_WHEN_COLLOCATE double *ci,
+    GRID_CONST_WHEN_INTEGRATE double *grid) {
 
   const int base = kg * npts_local[1] * npts_local[0] + jg * npts_local[0];
 

src/grid/cpu/grid_cpu_task_list.c

@@ -348,7 +348,7 @@ static void collocate_one_grid_level(
             /*grid=*/my_grid);
 
       } // end of task loop
-    }   // end of block loop
+    } // end of block loop
 
 // While there should be an implicit barrier at the end of the block loop, this
 // explicit barrier eliminates occasional seg faults with icc compiled binaries.

src/grid/dgemm/grid_dgemm_collocate.c

@@ -208,7 +208,7 @@ void grid_fill_pol_dgemm(const bool transpose, const double dr,
       double *__restrict__ poly = &idx2(pol, 1, 0);
       double *__restrict__ src1 = &idx2(pol, 0, 0);
       double *__restrict__ dst = &idx2(pol, 2, 0);
-      //#pragma omp simd linear(dst, src1, poly) simdlen(8)
+      // #pragma omp simd linear(dst, src1, poly) simdlen(8)
       GRID_PRAGMA_SIMD((dst, src1, poly), 8)
       for (int ig = 0; ig < (xmax - xmin + 1 + pol_offset); ig++)
         dst[ig] = src1[ig] * poly[ig] * poly[ig];
@@ -464,7 +464,7 @@ void collocate_l0(double *scratch, const double alpha, const bool orthogonal_xy,
     for (int y = 0; y < cube->size[1]; y++) {
       const double *__restrict src = &idx2(exp_xy[0], y, 0);
       double *__restrict dst = &scratch[y * cube->ld_];
-      //#pragma omp simd linear(dst, src) simdlen(8)
+      // #pragma omp simd linear(dst, src) simdlen(8)
       GRID_PRAGMA_SIMD((dst, src), 8)
       for (int x = 0; x < cube->size[2]; x++) {
         dst[x] *= src[x];
@@ -1244,7 +1244,7 @@ void grid_dgemm_collocate_task_list(grid_dgemm_task_list *const ptr,
 
   assert(ctx->nlevels == nlevels);
 
-  //#pragma omp parallel for
+  // #pragma omp parallel for
   for (int level = 0; level < ctx->nlevels; level++) {
     const _layout *layout = &ctx->layouts[level];
     set_grid_parameters(&ctx->grid[level], ctx->orthorhombic,

src/grid/dgemm/grid_dgemm_integrate.c

@@ -223,7 +223,7 @@ void extract_cube_within_spherical_cutoff_generic(
 
           const int sizex = upper_corner[2] - lower_corner[2];
 
-          //#pragma omp simd linear(dst, src) simdlen(8)
+          // #pragma omp simd linear(dst, src) simdlen(8)
           GRID_PRAGMA_SIMD((dst, src), 8)
           for (int x = 0; x < sizex; x++) {
             dst[x] = src[x];
@@ -1075,7 +1075,7 @@ void grid_dgemm_integrate_task_list(
   if (ctx->scratch == NULL)
     ctx->scratch = malloc(hab_blocks->size * max_threads);
 
-  //#pragma omp parallel for
+  // #pragma omp parallel for
   for (int level = 0; level < ctx->nlevels; level++) {
     const _layout *layout = &ctx->layouts[level];
     set_grid_parameters(&ctx->grid[level], ctx->orthorhombic,

src/grid/dgemm/grid_dgemm_non_orthorombic_corrections.c

@@ -232,7 +232,7 @@ void calculate_non_orthorombic_corrections_tensor_blocked(
             double *restrict dst = &idx2(exp_blocked, y2, 0);
             const double scal = x1[y_1 + y2] * c_exp_const;
             double *restrict src = &x2[x_1];
-            //#pragma omp simd linear(dst, src) simdlen(8)
+            // #pragma omp simd linear(dst, src) simdlen(8)
             GRID_PRAGMA_SIMD((dst, src), 8)
             for (int x3 = 0; x3 < block_size[d2]; x3++) {
               dst[x3] = scal * src[x3];
@@ -283,7 +283,7 @@ void apply_non_orthorombic_corrections(const bool plane[restrict 3],
         const double zy = idx3(Exp[0], 1, z, y);
         double *restrict dst = &idx3(cube[0], z, y, 0);
 
-        //#pragma omp simd linear(dst) simdlen(8)
+        // #pragma omp simd linear(dst) simdlen(8)
         GRID_PRAGMA_SIMD((dst), 8)
         for (int x = 0; x < cube->size[2]; x++) {
           dst[x] *= zy;
@@ -299,7 +299,7 @@ void apply_non_orthorombic_corrections(const bool plane[restrict 3],
       double *restrict zx = &idx3(Exp[0], 0, z, 0);
       for (int y = 0; y < cube->size[1]; y++) {
         double *restrict dst = &idx3(cube[0], z, y, 0);
-        //#pragma omp simd linear(dst, zx) simdlen(8)
+        // #pragma omp simd linear(dst, zx) simdlen(8)
         GRID_PRAGMA_SIMD((dst, zx), 8)
         for (int x = 0; x < cube->size[2]; x++) {
           dst[x] *= zx[x];
@@ -317,7 +317,7 @@ void apply_non_orthorombic_corrections(const bool plane[restrict 3],
         double *restrict yx = &idx3(Exp[0], 2, y, 0);
         double *restrict dst = &idx3(cube[0], z, y, 0);
 
-        //#pragma omp simd linear(dst, yx) simdlen(8)
+        // #pragma omp simd linear(dst, yx) simdlen(8)
         GRID_PRAGMA_SIMD((dst, yx), 8)
         for (int x = 0; x < cube->size[2]; x++) {
           dst[x] *= zy * yx[x];
@@ -334,7 +334,7 @@ void apply_non_orthorombic_corrections(const bool plane[restrict 3],
       for (int y = 0; y < cube->size[1]; y++) {
         double *restrict yx = &idx3(Exp[0], 2, y, 0);
         double *restrict dst = &idx3(cube[0], z, y, 0);
-        //#pragma omp simd linear(dst, yx) simdlen(8)
+        // #pragma omp simd linear(dst, yx) simdlen(8)
         GRID_PRAGMA_SIMD((dst, yx), 8)
         for (int x = 0; x < cube->size[2]; x++) {
           dst[x] *= zx[x] * yx[x];
@@ -352,7 +352,7 @@ void apply_non_orthorombic_corrections(const bool plane[restrict 3],
         const double zy = idx3(Exp[0], 1, z, y);
         double *restrict dst = &idx3(cube[0], z, y, 0);
 
-        //#pragma omp simd linear(dst) simdlen(8)
+        // #pragma omp simd linear(dst) simdlen(8)
         GRID_PRAGMA_SIMD((dst), 8)
         for (int x = 0; x < cube->size[2]; x++) {
           dst[x] *= zx[x] * zy;
@@ -371,7 +371,7 @@ void apply_non_orthorombic_corrections(const bool plane[restrict 3],
       const double *restrict yx = &idx3(Exp[0], 2, y, 0);
       double *restrict dst = &idx3(cube[0], z, y, 0);
 
-      //#pragma omp simd linear(dst, zx, yx) simdlen(8)
+      // #pragma omp simd linear(dst, zx, yx) simdlen(8)
       GRID_PRAGMA_SIMD((dst, zx), 8)
       for (int x = 0; x < cube->size[2]; x++) {
         dst[x] *= zx[x] * zy * yx[x];
@@ -388,7 +388,7 @@ void apply_non_orthorombic_corrections_xy_blocked(
       double *restrict dst = &idx3(m[0], gamma, y1, 0);
       double *restrict src = &idx2(Exp[0], y1, 0);
 
-      //#pragma omp simd linear(dst, src) simdlen(8)
+      // #pragma omp simd linear(dst, src) simdlen(8)
       GRID_PRAGMA_SIMD((dst, src), 8)
       for (int x1 = 0; x1 < m->size[2]; x1++) {
         dst[x1] *= src[x1];
@@ -403,7 +403,7 @@ void apply_non_orthorombic_corrections_xz_blocked(
     double *restrict src = &idx2(Exp[0], z1, 0);
     for (int y1 = 0; y1 < m->size[1]; y1++) {
       double *restrict dst = &idx3(m[0], z1, y1, 0);
-      //#pragma omp simd linear(dst, src) simdlen(8)
+      // #pragma omp simd linear(dst, src) simdlen(8)
       GRID_PRAGMA_SIMD((dst, src), 8)
       for (int x1 = 0; x1 < m->size[2]; x1++) {
         dst[x1] *= src[x1];
@@ -418,7 +418,7 @@ void apply_non_orthorombic_corrections_yz_blocked(
     for (int y1 = 0; y1 < m->size[1]; y1++) {
       const double src = idx2(Exp[0], z1, y1);
       double *restrict dst = &idx3(m[0], z1, y1, 0);
-      //#pragma omp simd linear(dst) simdlen(8)
+      // #pragma omp simd linear(dst) simdlen(8)
       GRID_PRAGMA_SIMD((dst), 8)
       for (int x1 = 0; x1 < m->size[2]; x1++) {
         dst[x1] *= src;
@@ -435,7 +435,7 @@ void apply_non_orthorombic_corrections_xz_yz_blocked(
     for (int y1 = 0; y1 < m->size[1]; y1++) {
       const double src = idx2(Exp_yz[0], z1, y1);
       double *restrict dst = &idx3(m[0], z1, y1, 0);
-      //#pragma omp simd linear(dst) simdlen(8)
+      // #pragma omp simd linear(dst) simdlen(8)
       GRID_PRAGMA_SIMD((dst), 8)
       for (int x1 = 0; x1 < m->size[2]; x1++) {
         dst[x1] *= src * src_xz[x1];

src/grid/dgemm/grid_dgemm_tensor_local.h

@@ -250,9 +250,10 @@ extern size_t realloc_tensor(tensor *t);
 extern void alloc_tensor(tensor *t);
 
 #define idx5(a, i, j, k, l, m)                                                 \
-  a.data[(i)*a.offsets[0] + (j)*a.offsets[1] + (k)*a.offsets[2] + (l)*a.ld_ + m]
+  a.data[(i) * a.offsets[0] + (j) * a.offsets[1] + (k) * a.offsets[2] +        \
+         (l) * a.ld_ + m]
 #define idx4(a, i, j, k, l)                                                    \
-  a.data[(i)*a.offsets[0] + (j)*a.offsets[1] + (k)*a.ld_ + (l)]
-#define idx3(a, i, j, k) a.data[(i)*a.offsets[0] + (j)*a.ld_ + (k)]
-#define idx2(a, i, j) a.data[(i)*a.ld_ + (j)]
+  a.data[(i) * a.offsets[0] + (j) * a.offsets[1] + (k) * a.ld_ + (l)]
+#define idx3(a, i, j, k) a.data[(i) * a.offsets[0] + (j) * a.ld_ + (k)]
+#define idx2(a, i, j) a.data[(i) * a.ld_ + (j)]
 #endif

src/grid/dgemm/grid_dgemm_utils.c

@@ -211,7 +211,7 @@ void extract_sub_grid(const int *lower_corner, const int *upper_corner,
 #ifdef __LIBXSMM
       LIBXSMM_PRAGMA_SIMD
 #else
-      //#pragma omp simd linear(dst, src) simdlen(8)
+      // #pragma omp simd linear(dst, src) simdlen(8)
       GRID_PRAGMA_SIMD((dst, src), 8)
 #endif
       for (int x = 0; x < sizex; x++) {
@@ -247,7 +247,7 @@ void add_sub_grid(const int *lower_corner, const int *upper_corner,
 #ifdef __LIBXSMM
       LIBXSMM_PRAGMA_SIMD
 #else
-      //#pragma omp simd linear(dst, src) simdlen(8)
+      // #pragma omp simd linear(dst, src) simdlen(8)
       GRID_PRAGMA_SIMD((dst, src), 8)
 #endif
       for (int x = 0; x < sizex; x++) {
@@ -258,7 +258,7 @@ void add_sub_grid(const int *lower_corner, const int *upper_corner,
       src += subgrid->ld_;
     }
 
-    //#pragma omp simd linear(dst, src) simdlen(8)
+    // #pragma omp simd linear(dst, src) simdlen(8)
     GRID_PRAGMA_SIMD((dst, src), 8)
     for (int x = 0; x < sizex; x++) {
       dst[x] += src[x];

src/grid/hip/grid_hip_integrate.cu

@@ -750,5 +750,5 @@ void context_info::compute_hab_coefficients() {
            this->main_stream>>>(params);
   }
 }
-};     // namespace rocm_backend
+}; // namespace rocm_backend
 #endif // defined(__OFFLOAD_HIP) && !defined(__NO_OFFLOAD_GRID)

src/grid/ref/grid_ref_task_list.c

@@ -348,7 +348,7 @@ static void collocate_one_grid_level(
             /*grid=*/my_grid);
 
       } // end of task loop
-    }   // end of block loop
+    } // end of block loop
 
 // While there should be an implicit barrier at the end of the block loop, this
 // explicit barrier eliminates occasional seg faults with icc compiled binaries.

src/offload/offload_runtime.h

@@ -92,8 +92,8 @@ static inline const char *offloadGetErrorName(offloadError_t error) {
 #elif defined(__OFFLOAD_HIP)
   return hipGetErrorName(error);
 #elif defined(__OFFLOAD_OPENCL)
-  (void)error;           /* mark used */
-  return "";             /* TODO */
+  (void)error; /* mark used */
+  return "";   /* TODO */
 #endif
 }
 

tools/docker/Dockerfile.test_precommit

@@ -3,7 +3,7 @@
 # Usage: docker build -f ./Dockerfile.test_precommit ../../
 #
 
-FROM ubuntu:22.04
+FROM ubuntu:24.04
 
 # Install dependencies.
 WORKDIR /opt/cp2k-precommit

tools/docker/generate_dockerfiles.py

@@ -265,7 +265,7 @@ def manual() -> str:
 def precommit() -> str:
     return (
         rf"""
-FROM ubuntu:22.04
+FROM ubuntu:24.04
 
 # Install dependencies.
 WORKDIR /opt/cp2k-precommit

tools/precommit/Dockerfile

@@ -1,4 +1,4 @@
-FROM ubuntu:22.04
+FROM ubuntu:24.04
 
 # author: Ole Schuett