diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index df3bbc6a..e7b6aa82 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -15,14 +15,14 @@ jobs: build: [meson, cmake, fpm] build-type: [debug] compiler: [gnu] - version: [10] + version: [12] include: - - os: macos-13 + - os: macos-15-intel build: cmake build-type: debug compiler: gnu - version: 10 + version: 14 - os: ubuntu-latest build: meson @@ -30,11 +30,11 @@ jobs: compiler: gnu version: 9 - - os: macos-13 + - os: macos-15-intel build: meson build-type: debug compiler: gnu - version: 10 + version: 14 - os: ubuntu-latest build: meson @@ -68,7 +68,7 @@ jobs: FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }} CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }} GCC_V: ${{ matrix.version }} - PYTHON_V: 3.8 + PYTHON_V: 3.9 steps: - name: Checkout code @@ -252,7 +252,7 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest] - gcc_v: [10] + gcc_v: [12] python_v: ['3.8', '3.9', '3.10', '3.11', '3.12'] env: @@ -267,7 +267,7 @@ jobs: - name: Checkout code uses: actions/checkout@v4 - - run: pip3 install coverage + #- run: pip3 install coverage - name: Install dependencies uses: mamba-org/setup-micromamba@v1 @@ -275,6 +275,8 @@ jobs: environment-file: assets/ci/python-env.yaml create-args: | python=${{ matrix.python_v }} + + - run: python -m pip install --upgrade pip && python -m pip install coverage - name: Install GCC (OSX) if: ${{ contains(matrix.os, 'macos') }} @@ -309,7 +311,7 @@ jobs: cp assets/parameters.toml python/dftd3 - name: Install Python extension module (pip) - run: pip3 install . -vv + run: python3 -m pip install . -vv working-directory: python env: PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.DFTD3_PREFIX }}/lib/pkgconfig diff --git a/.github/workflows/wheel.yml b/.github/workflows/wheel.yml index beb200d8..177834ea 100644 --- a/.github/workflows/wheel.yml +++ b/.github/workflows/wheel.yml @@ -69,7 +69,7 @@ jobs: os: - ubuntu-latest - windows-latest - - macos-13 + - macos-15-intel - macos-14 defaults: @@ -100,7 +100,7 @@ jobs: CIBW_ARCHS_MACOS: ${{ matrix.os == 'macos-14' && 'arm64' || 'x86_64' }} CIBW_ENVIRONMENT_MACOS: > CC=gcc-14 CXX=g++-14 FC=gfortran-14 - MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-14' && '14.0' || '13.0' }} + MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-14' && '14.0' || '15.0' }} CIBW_BEFORE_ALL_MACOS: brew install gcc@14 CIBW_BEFORE_BUILD_WINDOWS: choco upgrade mingw && pip install delvewheel CIBW_REPAIR_WHEEL_COMMAND_WINDOWS: "delvewheel show {wheel} && delvewheel repair -w {dest_dir} {wheel} --no-mangle-all" diff --git a/assets/ci/build-env.yaml b/assets/ci/build-env.yaml index 8f46060d..41272a54 100644 --- a/assets/ci/build-env.yaml +++ b/assets/ci/build-env.yaml @@ -2,7 +2,7 @@ name: devel channels: - conda-forge dependencies: - - meson 0.58.0 + - meson != 1.8.0 - fpm - cmake - ninja diff --git a/config/cmake/Findmctc-lib.cmake b/config/cmake/Findmctc-lib.cmake index 4a7397bf..31b579d1 100644 --- a/config/cmake/Findmctc-lib.cmake +++ b/config/cmake/Findmctc-lib.cmake @@ -17,7 +17,7 @@ set(_lib "mctc-lib") set(_pkg "MCTCLIB") set(_url "https://github.com/grimme-lab/mctc-lib") -set(_rev "v0.4.1") +set(_rev "v0.5.1") if(NOT DEFINED "${_pkg}_FIND_METHOD") if(DEFINED "${PROJECT_NAME}-dependency-method") diff --git a/config/cmake/Findtoml-f.cmake b/config/cmake/Findtoml-f.cmake index 374810ea..41706c8a 100644 --- a/config/cmake/Findtoml-f.cmake +++ b/config/cmake/Findtoml-f.cmake @@ -17,7 +17,7 @@ set(_lib "toml-f") set(_pkg "TOMLF") set(_url "https://github.com/toml-f/toml-f") -set(_rev "v0.4.2") +set(_rev "v0.4.3") if(NOT DEFINED "${_pkg}_FIND_METHOD") if(DEFINED "${PROJECT_NAME}-dependency-method") diff --git a/config/meson.build b/config/meson.build index 84ceeb9e..28412919 100644 --- a/config/meson.build +++ b/config/meson.build @@ -46,7 +46,7 @@ endif # Create the tool chain library as subproject mctc_dep = dependency( 'mctc-lib', - version: '>=0.4.1', + version: '>=0.5.1', fallback: ['mctc-lib', 'mctc_dep'], default_options: ['default_library=static'], ) @@ -55,6 +55,7 @@ lib_deps += mctc_dep # Create the TOML Fortran library as subproject tomlf_dep = dependency( 'toml-f', + version: '>=0.4.3', fallback: ['toml-f', 'tomlf_dep'], default_options: ['default_library=static'], ) diff --git a/fpm.toml b/fpm.toml index a9633221..04179988 100644 --- a/fpm.toml +++ b/fpm.toml @@ -9,7 +9,7 @@ keywords = ["dispersion-correction", "quantum-chemistry"] [dependencies] mctc-lib.git = "https://github.com/grimme-lab/mctc-lib" -mctc-lib.tag = "v0.4.1" +mctc-lib.tag = "v0.5.1" [dev-dependencies] mstore.git = "https://github.com/grimme-lab/mstore" @@ -21,6 +21,7 @@ auto-tests = false [[executable]] name = "s-dftd3" dependencies.toml-f.git = "https://github.com/toml-f/toml-f" +dependencies.toml-f.tag = "v0.4.3" [[test]] name = "tester" diff --git a/subprojects/mctc-lib.wrap b/subprojects/mctc-lib.wrap index 92e4263b..450de650 100644 --- a/subprojects/mctc-lib.wrap +++ b/subprojects/mctc-lib.wrap @@ -1,4 +1,4 @@ [wrap-git] directory = mctc-lib url = https://github.com/grimme-lab/mctc-lib -revision = v0.4.1 +revision = v0.5.1 diff --git a/subprojects/toml-f.wrap b/subprojects/toml-f.wrap index 983ba930..a5d16a09 100644 --- a/subprojects/toml-f.wrap +++ b/subprojects/toml-f.wrap @@ -1,4 +1,4 @@ [wrap-git] directory = toml-f url = https://github.com/toml-f/toml-f -revision = v0.4.2 +revision = v0.4.3