Merge branch 'release-2.1.0-rc10'

.github/workflows/doc-generation.yml

@@ -0,0 +1,79 @@
+---
+name: Generating documentation
+on:
+  push:
+    branches:
+    - 'develop'
+    tags:
+    - 'v*'
+
+jobs:
+  build-and-deploy:
+    runs-on: ubuntu-latest
+    container:
+      image: dbcsr/build-env-ubuntu-19.10:latest
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Checkout submodules
+      shell: bash
+      run: |
+        auth_header="$(git config --local --get http.https://github.com/.extraheader)"
+        git submodule sync --recursive
+        git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
+
+    - name: Configure
+      run: |
+        mkdir -p build
+        cd build
+        cmake -G Ninja \
+          -DUSE_MPI=ON \
+          -DUSE_OPENMP=ON \
+          -DUSE_SMM=libxsmm \
+          -DMPI_EXECUTABLE_SUFFIX=.mpich \
+          ..
+
+    - name: Build
+      run: |
+        cmake --build build -- doc
+        touch build/doc/.nojekyll
+
+    - name: Setup SSH agent 🔑
+      uses: webfactory/[email protected]
+      with:
+        ssh-private-key: ${{ secrets.SSH_DEPLOY_KEY }}
+
+    # workaround for https://github.com/webfactory/ssh-agent/issues/20
+    - name: Add Github host keys to the SSH configuration inside the container
+      run: |
+        mkdir -p /root/.ssh
+        ssh-keyscan -t rsa github.com >> /root/.ssh/known_hosts
+
+    - name: Deploy Development Documentation
+      if: github.repository == 'cp2k/dbcsr' && github.ref == 'refs/heads/develop'
+      uses: JamesIves/github-pages-deploy-action@releases/v3
+      with:
+        SSH: true
+        BRANCH: gh-pages
+        FOLDER: build/doc
+        TARGET_FOLDER: develop
+        CLEAN: true
+        CLEAN_EXCLUDE: '["releases"]'
+
+    - name: Get the release version
+      id: get_version
+      run: echo ::set-output name=VERSION::${GITHUB_REF/refs\/tags\/v/}
+      shell: bash
+
+    - name: Deploy Release Documentation
+      if: github.repository == 'cp2k/dbcsr' && contains(github.ref, 'tags')
+      uses: JamesIves/github-pages-deploy-action@releases/v3
+      with:
+        SSH: true
+        ACCESS_TOKEN: ${{ secrets.GHPAGES_ACCESS_TOKEN }}
+        BRANCH: gh-pages
+        FOLDER: build/doc
+        TARGET_FOLDER: 'releases/v${{ steps.get_version.outputs.VERSION }}'
+
+#  vim: set ts=2 sw=2 tw=0 :

.github/workflows/release.yml

@@ -0,0 +1,64 @@
+---
+name: Create release
+on:
+  push:
+    tags:
+    - 'v*'
+
+jobs:
+  build-and-upload:
+    runs-on: ubuntu-latest
+    container:
+      image: dbcsr/build-env-ubuntu-19.10:latest
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Checkout submodules
+      shell: bash
+      run: |
+        auth_header="$(git config --local --get http.https://github.com/.extraheader)"
+        git submodule sync --recursive
+        git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
+
+    - name: Configure
+      run: |
+        mkdir -p build
+        cd build
+        cmake -G Ninja \
+          -DUSE_MPI=ON \
+          -DUSE_OPENMP=ON \
+          -DUSE_SMM=libxsmm \
+          -DMPI_EXECUTABLE_SUFFIX=.mpich \
+          ..
+
+    - name: Build Release Asset
+      run: cmake --build build -- dist
+
+    - name: Get the release version
+      id: get_version
+      run: echo ::set-output name=VERSION::${GITHUB_REF/refs\/tags\/v/}
+      shell: bash
+
+    - name: Create Release
+      id: create_release
+      uses: actions/create-release@latest
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      with:
+        tag_name: ${{ github.ref }}
+        release_name: Release ${{ github.ref }}
+        draft: true
+        prerelease: true
+
+    - name: Upload Release Asset
+      uses: actions/upload-release-asset@v1
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      with:
+        upload_url: ${{ steps.create_release.outputs.upload_url }}
+        asset_path: ./build/dist/dbcsr-${{ steps.get_version.outputs.VERSION }}.tar.gz
+        asset_name: dbcsr-${{ steps.get_version.outputs.VERSION }}.tar.gz
+        asset_content_type: application/gzip
+
+#  vim: set ts=2 sw=2 tw=0 :

.github/workflows/testing-linux.yml

@@ -0,0 +1,78 @@
+---
+name: Testing on Linux
+on:
+  push:
+    branches:
+    - 'develop'
+  pull_request:
+
+jobs:
+  pre-commit:
+    runs-on: ubuntu-latest
+    container:
+      image: dbcsr/build-env-ubuntu-19.10:latest
+    steps:
+    - uses: actions/checkout@v2
+    - name: Run pre-commit
+      run:
+        pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+
+  build-and-test:
+    runs-on: ubuntu-latest
+    container:
+      image: dbcsr/build-env-ubuntu-19.10:latest
+
+    strategy:
+      matrix:
+        use_mpi: [MPI=ON, MPI=OFF]
+        use_openmp: [OPENMP=ON, OPENMP=OFF]
+        use_smm: [SMM=blas, SMM=libxsmm]
+        mpi_suffix: [openmpi, mpich]
+        exclude:
+          - use_mpi: MPI=OFF
+            mpi_suffix: mpich
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Checkout submodules
+      shell: bash
+      run: |
+        auth_header="$(git config --local --get http.https://github.com/.extraheader)"
+        git submodule sync --recursive
+        git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
+
+    - name: Configure
+      run: |
+        mkdir -p build
+        cd build
+        cmake -G Ninja \
+          -DCMAKE_BUILD_TYPE=Coverage \
+          -DUSE_${{ matrix.use_mpi }} \
+          -DUSE_${{ 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")" \
+          ..
+
+    - name: Build
+      run: cmake --build build -- --verbose
+
+    - name: Test
+      run: |
+        cd build
+        ctest --output-on-failure
+
+    - name: Generate coverage info
+      run: |
+        cmake --build build -- cov-info
+
+    - name: Upload coverage info to codecov
+      if: github.repository == 'cp2k/dbcsr'
+      uses: codecov/codecov-action@v1
+      with:
+        file: build/coverage.info
+        yml: .codecov.yml
+        fail_ci_if_error: true
+
+#  vim: set ts=2 sw=2 tw=0 :

.pre-commit-config.yaml

@@ -1,5 +1,5 @@
 default_language_version:
-    python: python3.6
+    python: python3
 
 exclude: '^tools/(prettify/fprettify|build_utils/fypp)'
 fail_fast: false
@@ -8,29 +8,22 @@ repos:
   rev: stable
   hooks:
   - id: black
-    language_version: "python3"
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v2.4.0
+  rev: v2.5.0
   hooks:
-  - id: check-ast
-    stages: [manual]
-    language_version: "python2"
-    exclude: '^src/acc/libsmm_acc/(notebooks|predict|tune)/'
   - id: flake8
-    language_version: "python3"
   - id: check-ast
-    stages: [manual]
-    language_version: "python3"
+  - id: check-yaml
 - repo: local
   hooks:
   - id: check-header
     name: check file headers
     entry: ./.pre-commit/check_header.py --verbose
     language: script
     types: [text]
-    exclude: '^tools/'
+    exclude: '^(tools|.cp2k)/'
   - id: check-doxygen-tags
     name: no doxygen tags present
-    entry: '^!>'
+    entry: '^\s*!>'
     language: pygrep
     types: [text]

.pre-commit/check_header.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 ####################################################################################################
 # Copyright (C) by the DBCSR developers group - All rights reserved                                #
@@ -17,7 +17,7 @@
 from contextlib import contextmanager
 
 TYPES = {
-    "c_cpp": [".c", "h", ".cc", ".hh", ".cxx", ".hpp", ".cu"],
+    "c_cpp": [".c", "h", ".cc", ".hh", ".cxx", ".cpp", ".hpp", ".cu"],
     "python": [".py"],
     "fortran": [".F", ".f", ".f90", ".f03"],
 }