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Spin lmp

Spin lmp #71

Workflow file for this run

on:
# manually trigger
workflow_dispatch:
pull_request:
types:
- "labeled"
# to let the PR pass the test
- "opened"
- "reopened"
- "synchronize"
merge_group:
concurrency:
group: ${{ github.workflow }}-${{ github.ref || github.run_id }}
cancel-in-progress: true
name: Test CUDA
jobs:
test_cuda:
name: Test Python and C++ on CUDA
runs-on: nvidia
# https://github.com/deepmodeling/deepmd-kit/pull/2884#issuecomment-1744216845
container:
image: nvidia/cuda:12.3.1-devel-ubuntu22.04
options: --gpus all
if: github.repository_owner == 'deepmodeling' && (github.event_name == 'pull_request' && github.event.label && github.event.label.name == 'Test CUDA' || github.event_name == 'workflow_dispatch' || github.event_name == 'merge_group')
steps:
- name: Make sudo and git work
run: apt-get update && apt-get install -y sudo git
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
with:
python-version: '3.11'
# cache: 'pip'
- name: Setup MPI
uses: mpi4py/setup-mpi@v1
with:
mpi: mpich
- name: Install wget and unzip
run: apt-get update && apt-get install -y wget unzip
- uses: lukka/get-cmake@latest
with:
useLocalCache: true
useCloudCache: false
- run: |
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
&& sudo dpkg -i cuda-keyring_1.0-1_all.deb \
&& sudo apt-get update \
&& sudo apt-get -y install cuda-12-3 libcudnn8=8.9.5.*-1+cuda12.3
if: false # skip as we use nvidia image
- run: python -m pip install -U uv
- run: source/install/uv_with_retry.sh pip install --system "tensorflow~=2.18.0rc2" "torch~=2.5.0" "jax[cuda12]"
- run: |
export PYTORCH_ROOT=$(python -c 'import torch;print(torch.__path__[0])')
export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
source/install/uv_with_retry.sh pip install --system -v -e .[gpu,test,lmp,cu12,torch,jax] mpi4py
env:
DP_VARIANT: cuda
DP_ENABLE_NATIVE_OPTIMIZATION: 1
DP_ENABLE_PYTORCH: 1
- run: dp --version
- run: python -m pytest source/tests --durations=0
env:
NUM_WORKERS: 0
CUDA_VISIBLE_DEVICES: 0
# See https://jax.readthedocs.io/en/latest/gpu_memory_allocation.html
XLA_PYTHON_CLIENT_PREALLOCATE: false
- name: Download libtorch
run: |
wget https://download.pytorch.org/libtorch/cu124/libtorch-cxx11-abi-shared-with-deps-2.5.0%2Bcu124.zip -O libtorch.zip
unzip libtorch.zip
- run: |
export CMAKE_PREFIX_PATH=$GITHUB_WORKSPACE/libtorch
source/install/test_cc_local.sh
env:
OMP_NUM_THREADS: 1
TF_INTRA_OP_PARALLELISM_THREADS: 1
TF_INTER_OP_PARALLELISM_THREADS: 1
LMP_CXX11_ABI_0: 1
CMAKE_GENERATOR: Ninja
DP_VARIANT: cuda
DP_USE_MPICH2: 1
- run: |
export LD_LIBRARY_PATH=$GITHUB_WORKSPACE/dp_test/lib:$GITHUB_WORKSPACE/libtorch/lib:$CUDA_PATH/lib64:$LD_LIBRARY_PATH
export PATH=$GITHUB_WORKSPACE/dp_test/bin:$PATH
python -m pytest -s source/lmp/tests || (cat log.lammps && exit 1)
python -m pytest source/ipi/tests
env:
OMP_NUM_THREADS: 1
TF_INTRA_OP_PARALLELISM_THREADS: 1
TF_INTER_OP_PARALLELISM_THREADS: 1
LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp
CUDA_VISIBLE_DEVICES: 0
pass:
name: Pass testing on CUDA
needs: [test_cuda]
runs-on: ubuntu-latest
if: always()
steps:
- name: Decide whether the needed jobs succeeded or failed
uses: re-actors/alls-green@release/v1
with:
jobs: ${{ toJSON(needs) }}
allowed-skips: test_cuda