Merge branch 'release-2.7.0-rc1'

cp2k · Mar 13, 2024 · ba75a56 · ba75a56
2 parents b4ffdda + 2e333e6
commit ba75a56
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diff --git a/.ci/daint.cscs.ch/ocl.build.sh b/.ci/daint.cscs.ch/ocl.build.sh
@@ -27,7 +27,7 @@ if [ ! -d "${HOME}/libxsmm" ]; then
 fi
 cd "${HOME}/libxsmm"
 git fetch
-git checkout 3235b3e09c9f084abf4213748da46844254bfef9
+git checkout 05705477183444a82c8d9be8d7c2627efd6d67fa
 make -j
 cd ..
 

diff --git a/.ci/daint.cscs.ch/ocl.test.sh b/.ci/daint.cscs.ch/ocl.test.sh
@@ -31,6 +31,9 @@ export LD_LIBRARY_PATH=${HOME}/libxsmm/lib:${LD_LIBRARY_PATH}
 export OMP_PROC_BIND=TRUE # set thread affinity
 # OMP_NUM_THREADS is set by cmake
 
+# use default parameters (omit loading tuned parameters)
+export OPENCL_LIBSMM_SMM_PARAMS=0
+
 # document the current environment
 env |& tee -a "${STAGE_NAME}.out"
 

diff --git a/.github/workflows/doc-generation.yml b/.github/workflows/doc-generation.yml
@@ -12,12 +12,12 @@ jobs:
   build-and-deploy:
     runs-on: ubuntu-latest
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04:develop
       volumes:
       - "/etc/ssh/ssh_known_hosts:/etc/ssh/ssh_known_hosts:ro"
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true

diff --git a/.github/workflows/docker-build-env.yml b/.github/workflows/docker-build-env.yml
@@ -19,7 +19,7 @@ jobs:
     strategy:
       matrix:
         include:
-          - docker_image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04
+          - docker_image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04
             context: tools/docker
             file: Dockerfile.build-env-ubuntu
             registry: ghcr.io
@@ -31,14 +31,14 @@ jobs:
             context: tools/docker
             file: Dockerfile.build-env-rocm
             registry: ghcr.io
-          - docker_image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04-cuda
+          - docker_image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04-cuda
             context: tools/docker
             file: Dockerfile.build-env-ubuntu-cuda
             registry: ghcr.io
 
     steps:
       - name: Checkout Repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Prepare
         id: prep
@@ -56,22 +56,22 @@ jobs:
           if [ "${{ github.event_name }}" = "push" ]; then
             TAGS="$TAGS,${DOCKER_IMAGE}:sha-${GITHUB_SHA::8}"
           fi
-          echo ::set-output name=version::${VERSION}
-          echo ::set-output name=tags::${TAGS}
-          echo ::set-output name=created::$(date -u +'%Y-%m-%dT%H:%M:%SZ')
+          echo "version=${VERSION}" >> $GITHUB_OUTPUT
+          echo "tags=${TAGS}" >> $GITHUB_OUTPUT
+          echo "created=$(date -u +'%Y-%m-%dT%H:%M:%SZ')" >> $GITHUB_OUTPUT
 
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v2
+        uses: docker/setup-buildx-action@v3
 
       - name: Login to Container registry
-        uses: docker/login-action@v2
+        uses: docker/login-action@v3
         with:
           registry: ${{ matrix.registry }}
           username: ${{ github.actor }}
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Build and push container image
-        uses: docker/build-push-action@v3
+        uses: docker/build-push-action@v5
         with:
           context: ${{ matrix.context }}
           file: ${{ matrix.context }}/${{ matrix.file }}

diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -9,10 +9,10 @@ jobs:
   build-and-upload:
     runs-on: ubuntu-latest
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04:develop
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         submodules: true
 

diff --git a/.github/workflows/testing-gcc.yml b/.github/workflows/testing-gcc.yml
@@ -13,7 +13,7 @@ jobs:
       image: ghcr.io/cp2k/dbcsr-build-env-latest-gcc:develop
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true

diff --git a/.github/workflows/testing-linux.yml b/.github/workflows/testing-linux.yml
@@ -13,9 +13,9 @@ jobs:
   pre-commit:
     runs-on: ubuntu-latest
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04:develop
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - name: Run pre-commit
       run: |
         git config --global --add safe.directory "$GITHUB_WORKSPACE"
@@ -27,7 +27,7 @@ jobs:
   build-and-test:
     runs-on: ubuntu-latest
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04:develop
 
     strategy:
       matrix:
@@ -40,7 +40,7 @@ jobs:
             mpi_suffix: mpich
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true
@@ -55,7 +55,7 @@ jobs:
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_${{ matrix.use_smm }} \
           -DMPI_EXECUTABLE_SUFFIX=.${{ matrix.mpi_suffix }} \
-          -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root")" \
+          -DMPIEXEC_PREFLAGS="$([ "${{ matrix.mpi_suffix }}" = "openmpi" ] && echo "-mca btl ^openib --allow-run-as-root --oversubscribe")" \
           -DLCOV_ARGS="--test-name;${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu" \
           ..
 
@@ -93,14 +93,14 @@ jobs:
   build-on-cuda:
     runs-on: ubuntu-latest
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04-cuda:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04-cuda:develop
 
     strategy:
       matrix:
         use_openmp: [OPENMP=ON]
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true
@@ -126,15 +126,15 @@ jobs:
   build-on-opencl:
     runs-on: ubuntu-latest
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04-cuda:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04-cuda:develop
 
     strategy:
       matrix:
         use_openmp: [OPENMP=ON]
         use_smm: [SMM=libxsmm]
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true
@@ -164,9 +164,10 @@ jobs:
     strategy:
       matrix:
         use_openmp: [OPENMP=ON]
+        use_g2g: [G2G=ON, G2G=OFF]
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true
@@ -176,10 +177,11 @@ jobs:
         mkdir -p build
         cd build
         cmake -G Ninja \
-          -DCMAKE_BUILD_TYPE=Debug \
+          -DCMAKE_BUILD_TYPE=Release \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_ACCEL=hip \
-          -DWITH_GPU=Mi100 \
+          -DWITH_GPU=Mi250 \
+          -DWITH_${{ matrix.use_g2g }} \
           -DWITH_EXAMPLES=ON \
           -DCMAKE_PREFIX_PATH=/opt/rocm \
           ..
@@ -191,10 +193,10 @@ jobs:
     runs-on: ubuntu-latest
     needs: build-and-test
     container:
-      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-20.04:develop
+      image: ghcr.io/cp2k/dbcsr-build-env-ubuntu-22.04:develop
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
       - name: Download coverage data
         uses: actions/download-artifact@v3

diff --git a/.github/workflows/testing-macos.yml b/.github/workflows/testing-macos.yml
@@ -26,7 +26,7 @@ jobs:
             mpi_suffix: mpich
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
       with:
         fetch-depth: 0
         submodules: true
@@ -45,9 +45,9 @@ jobs:
         mkdir -p build
         cd build
         env \
-          CC=gcc-11 CXX=g++-11 FC=gfortran-11 \
+          CC=gcc-12 CXX=g++-12 FC=gfortran-12 \
           cmake -G Ninja \
-          -DCMAKE_BUILD_TYPE=Debug \
+          -DCMAKE_BUILD_TYPE=Release \
           -DUSE_${{ matrix.use_mpi }} \
           -DUSE_${{ matrix.use_openmp }} \
           -DUSE_${{ matrix.use_smm }} \

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -3,9 +3,10 @@ default_language_version:
 
 exclude: '^tools/(build_utils/fypp)'
 fail_fast: false
+minimum_pre_commit_version: 3.2.0
 repos:
-- repo: https://github.com/charliermarsh/ruff-pre-commit
-  rev: 'v0.0.276'
+- repo: https://github.com/astral-sh/ruff-pre-commit
+  rev: 'v0.3.2'
   hooks:
   - id: ruff
     args: [ --fix, --exit-non-zero-on-fix ]
@@ -14,13 +15,13 @@ repos:
         .cp2k/.*|
       )$
 - repo: https://github.com/psf/black
-  rev: 23.3.0
+  rev: 24.2.0
   hooks:
   - id: black
     name: Reformat Python files with the black code formatter
     files: '^.*(/PACKAGE)|(\.py)$'
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.4.0
+  rev: v4.5.0
   hooks:
   - id: check-ast
   - id: check-yaml

diff --git a/.pre-commit/check_header.py b/.pre-commit/check_header.py
@@ -13,7 +13,9 @@
 import re
 import mmap
 import sys
-from os import path
+import pathlib
+from collections import defaultdict
+from os import path, listdir
 from contextlib import contextmanager
 
 TYPES = {
@@ -41,14 +43,19 @@ def mmap_open(name, mode="r"):
 
 def check_header(header_dir, files, verbose=False):
     retval = 0
-    header_re = {}
-    header_len = {}
-
-    for headertype in TYPES:
-        with open(path.join(header_dir, headertype), "rb") as fhandle:
-            header_content = fhandle.read()
-            header_re[headertype] = re.compile(re.escape(header_content))
-            header_len[headertype] = len(header_content)
+    header_re = defaultdict(list)
+    header_len = defaultdict(list)
+
+    for headerfile in listdir(header_dir):
+        headertype = pathlib.Path(headerfile).stem
+        if headertype in TYPES:
+            with open(path.join(header_dir, headerfile), "rb") as fhandle:
+                header_content = fhandle.read()
+                header_re[headertype].append(re.compile(re.escape(header_content)))
+                header_len[headertype].append(len(header_content))
+        else:
+            print("no matching headerfile to file extensions")
+            sys.exit(1)
 
     ext_map = {e: t for t, exts in TYPES.items() for e in exts}
 
@@ -62,9 +69,10 @@ def check_header(header_dir, files, verbose=False):
 
         with mmap_open(fpath) as fmapped:
             header_type = ext_map[fext]
-            match = header_re[header_type].search(
-                fmapped, 0, ALLOWED_LINES * MAX_LINE_LENGTH + header_len[header_type]
-            )
+            for h_re, h_len in zip(header_re[header_type], header_len[header_type]):
+                match = h_re.search(fmapped, 0, ALLOWED_LINES * MAX_LINE_LENGTH + h_len)
+                if match:
+                    break
 
             if not match:
                 print("✗ {} ... required header not found".format(fpath))

diff --git a/.pre-commit/headers/c_cpp → .pre-commit/headers/c_cpp.1 b/.pre-commit/headers/c_cpp → .pre-commit/headers/c_cpp.1
diff --git a/.pre-commit/headers/c_cpp.2 b/.pre-commit/headers/c_cpp.2
@@ -0,0 +1,9 @@
+/*------------------------------------------------------------------------------------------------*/
+/* Copyright (C) by the DBCSR developers group - All rights reserved                              */
+/* Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved                          */
+/* This file is part of the DBCSR library.                                                        */
+/*                                                                                                */
+/* For information on the license, see the LICENSE file.                                          */
+/* For further information please visit https://dbcsr.cp2k.org                                    */
+/* SPDX-License-Identifier: GPL-2.0+                                                              */
+/*------------------------------------------------------------------------------------------------*/
diff --git a/.pre-commit/headers/fortran → .pre-commit/headers/fortran.1 b/.pre-commit/headers/fortran → .pre-commit/headers/fortran.1
diff --git a/.pre-commit/headers/fortran.2 b/.pre-commit/headers/fortran.2
@@ -0,0 +1,9 @@
+!--------------------------------------------------------------------------------------------------!
+! Copyright (C) by the DBCSR developers group - All rights reserved                                !
+! Copyright (C) 2022 Advanced Micro Devices, Inc. - All rights reserved                            !
+! This file is part of the DBCSR library.                                                          !
+!                                                                                                  !
+! For information on the license, see the LICENSE file.                                            !
+! For further information please visit https://dbcsr.cp2k.org                                      !
+! SPDX-License-Identifier: GPL-2.0+                                                                !
+!--------------------------------------------------------------------------------------------------!
diff --git a/.pre-commit/headers/fypp → .pre-commit/headers/fypp.1 b/.pre-commit/headers/fypp → .pre-commit/headers/fypp.1
diff --git a/.pre-commit/headers/python → .pre-commit/headers/python.1 b/.pre-commit/headers/python → .pre-commit/headers/python.1
diff --git a/AUTHORS b/AUTHORS
@@ -4,13 +4,15 @@ Christian Pousa <[email protected]>
 Dorothea Golze <[email protected]>
 Fawzi Mohamed <[email protected]>
 Florian Schiffmann <[email protected]>
+Gina Sitaraman <[email protected]>
 Harald Forbert <[email protected]>
 H. Bani-Hashemian <[email protected]>
 Iain Bethune <[email protected]>
 Ilia Sivkov <[email protected]>
 Jan Wilhelm <[email protected]>
 Joost VandeVondele <[email protected]>
 Juerg Hutter <[email protected]>
+Leopold Grinberg <[email protected]>
 Lianheng Tong <[email protected]>
 Marcella Mauri-Iannuzzi <[email protected]>
 Matthias Krack <[email protected]>