Merge branch 'develop' into quick-regression
This commit is contained in:
Axel Kohlmeyer
89
.github/workflows/check-vla.yml
vendored
Normal file
89
.github/workflows/check-vla.yml
vendored
Normal file
@ -0,0 +1,89 @@
|
||||
# GitHub action to build LAMMPS on Linux with gcc and -Werror=vla
|
||||
name: "Check for Variable Length Arrays"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Build with -Werror=vla
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get install -y ccache \
|
||||
libeigen3-dev \
|
||||
libgsl-dev \
|
||||
libcurl4-openssl-dev \
|
||||
mold \
|
||||
mpi-default-bin \
|
||||
mpi-default-dev \
|
||||
ninja-build \
|
||||
python3-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-vla-ccache-${{ github.sha }}
|
||||
restore-keys: linux-vla-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/most.cmake \
|
||||
-D CMAKE_CXX_COMPILER=g++ \
|
||||
-D CMAKE_C_COMPILER=gcc \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_BUILD_TYPE=Debug \
|
||||
-D CMAKE_CXX_FLAGS_DEBUG="-Og -g -Werror=vla" \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D BUILD_MPI=on \
|
||||
-D BUILD_SHARED_LIBS=off \
|
||||
-D BUILD_TOOLS=off \
|
||||
-D ENABLE_TESTING=off \
|
||||
-D MLIAP_ENABLE_ACE=on \
|
||||
-D MLIAP_ENABLE_PYTHON=off \
|
||||
-D PKG_AWPMD=on \
|
||||
-D PKG_GPU=on \
|
||||
-D GPU_API=opencl \
|
||||
-D PKG_LATBOLTZ=on \
|
||||
-D PKG_MDI=on \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=off \
|
||||
-D PKG_MOLFILE=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
47
.github/workflows/compile-msvc.yml
vendored
47
.github/workflows/compile-msvc.yml
vendored
@ -1,5 +1,5 @@
|
||||
# GitHub action to build LAMMPS on Windows with Visual C++ and run unit tests
|
||||
name: "Native Windows Unit Tests"
|
||||
# GitHub action to test LAMMPS on Windows with Visual C++
|
||||
name: "Windows Unit Tests"
|
||||
|
||||
on:
|
||||
push:
|
||||
@ -16,6 +16,8 @@ jobs:
|
||||
name: Windows Compilation Test
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: windows-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
@ -23,36 +25,41 @@ jobs:
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Enable MSVC++
|
||||
uses: lammps/setup-msvc-dev@v3
|
||||
with:
|
||||
arch: x64
|
||||
|
||||
- name: Install Ccache
|
||||
run: |
|
||||
choco install ccache ninja -y
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: win-unit-ccache-${{ github.sha }}
|
||||
restore-keys: win-unit-ccache-
|
||||
|
||||
- name: Select Python version
|
||||
uses: actions/setup-python@v5
|
||||
with:
|
||||
python-version: '3.11'
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
nuget install MSMPIsdk
|
||||
nuget install MSMPIDIST
|
||||
cmake -C cmake/presets/windows.cmake \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D PKG_PYTHON=on \
|
||||
-D WITH_PNG=off \
|
||||
-D WITH_JPEG=off \
|
||||
-S cmake -B build \
|
||||
-D BUILD_SHARED_LIBS=on \
|
||||
-D LAMMPS_EXCEPTIONS=on \
|
||||
-D ENABLE_TESTING=on
|
||||
cmake --build build --config Release --parallel 2
|
||||
cmake -C cmake\presets\windows.cmake -D CMAKE_CXX_COMPILER=cl -D CMAKE_CXX_COMPILER_LAUNCHER=ccache -D CMAKE_C_COMPILER=cl -D CMAKE_C_COMPILER_LAUNCHER=ccache -D CMAKE_Fortran_COMPILER="" -D DOWNLOAD_POTENTIALS=off -D PKG_PYTHON=on -D WITH_PNG=off -D WITH_JPEG=off -S cmake -B build -D BUILD_SHARED_LIBS=on -D ENABLE_TESTING=on -D CMAKE_BUILD_TYPE=Release -G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run LAMMPS executable
|
||||
shell: bash
|
||||
run: |
|
||||
./build/Release/lmp.exe -h
|
||||
./build/Release/lmp.exe -in bench/in.lj
|
||||
build\lmp.exe -h
|
||||
build\lmp.exe -in bench\in.lj
|
||||
|
||||
- name: Run Unit Tests
|
||||
working-directory: build
|
||||
shell: bash
|
||||
run: ctest -V -C Release -E FixTimestep:python_move_nve
|
||||
run: ctest -V -E FixTimestep:python_move_nve
|
||||
|
||||
82
.github/workflows/unittest-linux.yml
vendored
Normal file
82
.github/workflows/unittest-linux.yml
vendored
Normal file
@ -0,0 +1,82 @@
|
||||
# GitHub action to build LAMMPS on Linux and run standard unit tests
|
||||
name: "Unittest for Linux /w LAMMPS_BIGBIG"
|
||||
|
||||
on:
|
||||
push:
|
||||
branches:
|
||||
- develop
|
||||
pull_request:
|
||||
branches:
|
||||
- develop
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
jobs:
|
||||
build:
|
||||
name: Linux Unit Test
|
||||
if: ${{ github.repository == 'lammps/lammps' }}
|
||||
runs-on: ubuntu-latest
|
||||
env:
|
||||
CCACHE_DIR: ${{ github.workspace }}/.ccache
|
||||
|
||||
steps:
|
||||
- name: Checkout repository
|
||||
uses: actions/checkout@v4
|
||||
with:
|
||||
fetch-depth: 2
|
||||
|
||||
- name: Install extra packages
|
||||
run: |
|
||||
sudo apt-get install -y ccache \
|
||||
libeigen3-dev \
|
||||
libgsl-dev \
|
||||
libcurl4-openssl-dev \
|
||||
mold \
|
||||
ninja-build \
|
||||
python3-dev
|
||||
|
||||
- name: Create Build Environment
|
||||
run: mkdir build
|
||||
|
||||
- name: Set up ccache
|
||||
uses: actions/cache@v4
|
||||
with:
|
||||
path: ${{ env.CCACHE_DIR }}
|
||||
key: linux-unit-ccache-${{ github.sha }}
|
||||
restore-keys: linux-unit-ccache-
|
||||
|
||||
- name: Building LAMMPS via CMake
|
||||
shell: bash
|
||||
run: |
|
||||
ccache -z
|
||||
python3 -m venv linuxenv
|
||||
source linuxenv/bin/activate
|
||||
python3 -m pip install numpy
|
||||
python3 -m pip install pyyaml
|
||||
cmake -S cmake -B build \
|
||||
-C cmake/presets/gcc.cmake \
|
||||
-C cmake/presets/most.cmake \
|
||||
-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
|
||||
-D CMAKE_C_COMPILER_LAUNCHER=ccache \
|
||||
-D BUILD_SHARED_LIBS=on \
|
||||
-D LAMMPS_SIZES=bigbig \
|
||||
-D DOWNLOAD_POTENTIALS=off \
|
||||
-D ENABLE_TESTING=on \
|
||||
-D MLIAP_ENABLE_ACE=on \
|
||||
-D MLIAP_ENABLE_PYTHON=off \
|
||||
-D PKG_MANIFOLD=on \
|
||||
-D PKG_ML-PACE=on \
|
||||
-D PKG_ML-RANN=on \
|
||||
-D PKG_RHEO=on \
|
||||
-D PKG_PTM=on \
|
||||
-D PKG_PYTHON=on \
|
||||
-D PKG_QTB=on \
|
||||
-D PKG_SMTBQ=on \
|
||||
-G Ninja
|
||||
cmake --build build
|
||||
ccache -s
|
||||
|
||||
- name: Run Tests
|
||||
working-directory: build
|
||||
shell: bash
|
||||
run: ctest -V
|
||||
Reference in New Issue
Block a user