Change signs in thermodynamic force update and apply #577

Workflow file for this run

.github/workflows/validate.yml at e6d57c1

	name: VALIDATE

	on:
	- push
	- pull_request

	jobs:
	debug-build:
	strategy:
	matrix:
	CONTAINER: [ 'gcc-14', 'clang-18' ]

	runs-on: ubuntu-latest
	container: xzzx/devel:${{ matrix.CONTAINER }}
	steps:
	- name: versions
	run: \|
	cat /etc/os-release
	echo $PATH
	git --version
	cmake --version
	$CC --version
	$CXX --version

	- uses: actions/checkout@v4
	with:
	path: 'mrmd'

	- name: Configure
	run: \|
	cmake \
	-S mrmd \
	-B mrmd-build \
	-DCMAKE_BUILD_TYPE=Debug \
	-DMRMD_ENABLE_HDF5=ON \
	-DMRMD_ENABLE_MPI=ON \
	-DMRMD_ENABLE_PYTHON=ON \
	-DMRMD_VERBOSE_ASSERTS=ON \
	-DMRMD_WERROR=ON \
	-DKokkos_ENABLE_DEBUG=ON \
	-DKokkos_ENABLE_DEBUG_BOUNDS_CHECK=ON \
	-DKokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK=ON \
	-DKokkos_ENABLE_HWLOC=ON \
	-DKokkos_ENABLE_SERIAL=ON \
	-DKokkos_ENABLE_OPENMP=ON \
	-DCMAKE_POSITION_INDEPENDENT_CODE=ON

	- name: build dependencies
	run: cmake --build mrmd-build --target fmt gmock gmock_main gtest gtest_main kokkoscontainers kokkoscore kokkossimd yaml-cpp yaml-cpp-parse yaml-cpp-read yaml-cpp-sandbox --parallel 2

	- name: build
	run: cmake --build mrmd-build --target all --parallel 2

	- name: Test
	working-directory: mrmd-build
	run: ctest --output-on-failure --parallel 2

	release-build:
	strategy:
	matrix:
	CONTAINER: [ 'gcc-14', 'clang-18' ]

	runs-on: ubuntu-latest
	container: xzzx/devel:${{ matrix.CONTAINER }}
	steps:
	- name: versions
	run: \|
	cat /etc/os-release
	echo $PATH
	git --version
	cmake --version
	$CC --version
	$CXX --version

	- uses: actions/checkout@v4
	with:
	path: 'mrmd'

	- name: Configure
	run: \|
	cmake \
	-S mrmd \
	-B mrmd-build \
	-DCMAKE_BUILD_TYPE=Release \
	-DMRMD_ENABLE_HDF5=ON \
	-DMRMD_ENABLE_MPI=ON \
	-DMRMD_ENABLE_PYTHON=ON \
	-DMRMD_VERBOSE_ASSERTS=ON \
	-DMRMD_WERROR=ON \
	-DKokkos_ENABLE_HWLOC=ON \
	-DKokkos_ENABLE_SERIAL=ON \
	-DKokkos_ENABLE_OPENMP=ON \
	-DCMAKE_POSITION_INDEPENDENT_CODE=ON

	- name: build dependencies
	run: cmake --build mrmd-build --target fmt gmock gmock_main gtest gtest_main kokkoscontainers kokkoscore kokkossimd yaml-cpp yaml-cpp-parse yaml-cpp-read yaml-cpp-sandbox --parallel 2

	- name: build
	run: cmake --build mrmd-build --target all --parallel 2

	- name: Test
	working-directory: mrmd-build
	run: ctest --output-on-failure --parallel 2

	minimal-build:
	runs-on: ubuntu-latest
	container: xzzx/devel:ubuntu-minimal
	steps:
	- name: versions
	run: \|
	cat /etc/os-release
	echo $PATH
	git --version
	cmake --version

	- uses: actions/checkout@v4
	with:
	path: 'mrmd'

	- name: Configure
	run: \|
	cmake \
	-S mrmd \
	-B mrmd-build \
	-DCMAKE_BUILD_TYPE=Release \
	-DMRMD_VERBOSE_ASSERTS=ON \
	-DMRMD_WERROR=ON \
	-DKokkos_ENABLE_HWLOC=ON \
	-DKokkos_ENABLE_SERIAL=ON \
	-DKokkos_ENABLE_OPENMP=ON \
	-DCMAKE_POSITION_INDEPENDENT_CODE=ON

	- name: build dependencies
	run: cmake --build mrmd-build --target fmt gmock gmock_main gtest gtest_main kokkoscontainers kokkoscore kokkossimd yaml-cpp yaml-cpp-parse yaml-cpp-read yaml-cpp-sandbox --parallel 2

	- name: build
	run: cmake --build mrmd-build --target all --parallel 2

	- name: Test
	working-directory: mrmd-build
	run: ctest --output-on-failure --parallel 2

	nvcc-debug-build:
	strategy:
	matrix:
	CONTAINER: [ 'nvcc-12.6' ]

	runs-on: ubuntu-latest
	container: xzzx/devel:${{ matrix.CONTAINER }}
	steps:
	- name: versions
	run: \|
	cat /etc/os-release
	echo $PATH
	git --version
	cmake --version
	$CC --version
	$CXX --version

	- uses: actions/checkout@v4
	with:
	path: 'mrmd'

	- name: Configure
	run: \|
	cmake \
	-S mrmd \
	-B mrmd-build \
	-DCMAKE_C_COMPILER=gcc \
	-DCMAKE_CXX_COMPILER=g++ \
	-DCMAKE_BUILD_TYPE=Debug \
	-DMRMD_VERBOSE_ASSERTS=ON \
	-DMRMD_WERROR=ON \
	-DKokkos_ENABLE_DEBUG=ON \
	-DKokkos_ENABLE_DEBUG_BOUNDS_CHECK=ON \
	-DKokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK=ON \
	-DKokkos_ENABLE_HWLOC=ON \
	-DKokkos_ENABLE_SERIAL=ON \
	-DKokkos_ENABLE_OPENMP=ON \
	-DKokkos_ENABLE_CUDA=ON \
	-DKokkos_ARCH_AMPERE80=ON \
	-DCMAKE_POSITION_INDEPENDENT_CODE=ON

	- name: build dependencies
	run: cmake --build mrmd-build --target fmt gmock gmock_main gtest gtest_main kokkoscontainers kokkoscore kokkossimd yaml-cpp yaml-cpp-parse yaml-cpp-read yaml-cpp-sandbox --parallel 2

	- name: build
	run: cmake --build mrmd-build --target all --parallel 2

	clang-tidy:
	runs-on: ubuntu-latest
	container: xzzx/devel:clang-18
	steps:
	- name: versions
	run: \|
	cat /etc/os-release
	echo $PATH
	git --version
	cmake --version
	$CC --version
	$CXX --version

	- uses: actions/checkout@v4
	with:
	path: 'source'

	- name: Configure
	run: \|
	cmake \
	-S source \
	-B build \
	-DCMAKE_EXPORT_COMPILE_COMMANDS=ON \
	-DCMAKE_BUILD_TYPE=Debug \
	-DMRMD_ENABLE_HDF5=ON \
	-DMRMD_ENABLE_MPI=ON \
	-DMRMD_ENABLE_PYTHON=ON \
	-DMRMD_VERBOSE_ASSERTS=ON \
	-DMRMD_WERROR=ON \
	-DKokkos_ENABLE_DEBUG=ON \
	-DKokkos_ENABLE_DEBUG_BOUNDS_CHECK=ON \
	-DKokkos_ENABLE_DEBUG_DUALVIEW_MODIFY_CHECK=ON \
	-DKokkos_ENABLE_HWLOC=ON \
	-DKokkos_ENABLE_SERIAL=ON \
	-DCMAKE_POSITION_INDEPENDENT_CODE=ON

	- name: run clang-tidy
	working-directory: ./source
	run: run-clang-tidy-18 -p ../build -header-filter 'source' -j 2 '^(?!._deps).$'

	clang-format:
	runs-on: ubuntu-latest
	container: xzzx/devel:clang-18
	steps:
	- uses: actions/checkout@v4

	- name: run formatter
	run: \|
	git config --global --add safe.directory /__w/mrmd/mrmd
	./format.sh

	- name: check formatting
	run: git diff --exit-code

	black-format:
	runs-on: ubuntu-latest
	container: xzzx/devel:clang-18
	steps:
	- uses: actions/checkout@v4

	- name: run formatter
	run: \|
	git config --global --add safe.directory /__w/mrmd/mrmd
	black .

	- name: check formatting
	run: git diff --exit-code

	pylint:
	runs-on: ubuntu-latest
	container: xzzx/devel:clang-18
	steps:
	- uses: actions/checkout@v4
	with:
	path: 'mrmd'

	- name: Configure
	run: \|
	cmake \
	-S mrmd \
	-B mrmd-build \
	-DCMAKE_BUILD_TYPE=Release \
	-DMRMD_ENABLE_HDF5=ON \
	-DMRMD_ENABLE_MPI=ON \
	-DMRMD_ENABLE_PYTHON=ON \
	-DMRMD_VERBOSE_ASSERTS=ON \
	-DMRMD_WERROR=ON \
	-DKokkos_ENABLE_HWLOC=ON \
	-DKokkos_ENABLE_SERIAL=ON \
	-DKokkos_ENABLE_OPENMP=ON \
	-DCMAKE_POSITION_INDEPENDENT_CODE=ON

	- name: build
	run: cmake --build mrmd-build --target all --parallel 2

	- name: run pylint
	run: \|
	git config --global --add safe.directory /__w/mrmd/mrmd
	export PYTHONPATH=$(pwd)/mrmd-build/pyMRMD
	pylint -v --ignore=build --disable=R,C,I1101 mrmd

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Change signs in thermodynamic force update and apply #577

Workflow file

Change signs in thermodynamic force update and apply #577

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Workflow file for this run