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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,50 @@ | ||
| name: C++ tests | ||
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| on: [push, pull_request] | ||
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| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | ||
| jobs: | ||
| # This workflow contains a single job called "build" | ||
| build: | ||
| strategy: | ||
| matrix: | ||
| omp: [OFF, ON] | ||
| lapack: [OFF, ON] | ||
| name: "(OpenMP, Lapack) =" | ||
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| # The type of runner that the job will run on | ||
| runs-on: ubuntu-latest | ||
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| env: | ||
| BUILD_DIR: build_${{ matrix.omp }}_${{ matrix.lapack }} | ||
| CC: gcc-9 | ||
| CXX: g++-9 | ||
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| steps: | ||
| - uses: actions/checkout@v2 | ||
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| - name: Build and run C++ tests | ||
| run: | | ||
| sudo apt install liblapacke liblapacke-dev | ||
| mkdir ${BUILD_DIR} | ||
| cd ${BUILD_DIR} | ||
| if [ "${{ matrix.omp }}" = "ON" ]; then | ||
| unset NO_OMP | ||
| else | ||
| export NO_OMP=1 | ||
| fi | ||
| if [ "${{ matrix.lapack }}" = "ON" ]; then | ||
| unset NO_LAPACK | ||
| else | ||
| export NO_LAPACK=1 | ||
| fi | ||
| echo "OpenMP ${{ matrix.omp }}" | ||
| echo "Lapack ${{ matrix.lapack }}" | ||
| cmake .. -DNO_PYTHON=ON | ||
| cmake --build . -j4 | ||
| cd ctests | ||
| ./tests |
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@@ -3,12 +3,8 @@ | |
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| name: flare | ||
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| # Controls when the action will run. Triggers the workflow on push or pull request | ||
| # events but only for the master branch | ||
| on: [push, pull_request] | ||
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| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | ||
| jobs: | ||
| # This workflow contains a single job called "build" | ||
| build: | ||
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@@ -60,8 +56,6 @@ jobs: | |
| cmake .. | ||
| cmake --build . -j4 | ||
| cp _C_flare* ../flare/bffs/sgp | ||
| cd ctests | ||
| ./tests | ||
| - name: Install LAMMPS | ||
| run: | | ||
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@@ -92,8 +86,7 @@ jobs: | |
| - name: Pip install | ||
| run: | | ||
| pip install -U codecov pytest pytest-cov pytest_mock Sphinx sphinx-rtd-theme breathe nbsphinx | ||
| pip install -r requirements.txt | ||
| pip install -v -C cmake.define.CMAKE_PREFIX_PATH=$CONDA_PREFIX .[docs,tests] | ||
| - name: Patch ASE | ||
| run: | | ||
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@@ -124,11 +117,6 @@ jobs: | |
| python tutorial.py | ||
| rm Al* aluminum.txt aspirin.txt md17_aspirin.npz tutorial.ipynb tutorial.py | ||
| - name: Install Sphinx and Breathe | ||
| run: | | ||
| sudo apt-get update | ||
| sudo apt-get install python3-sphinx python3-sphinx-rtd-theme python3-breathe python3-nbsphinx | ||
| - name: Run Doxygen | ||
| uses: mattnotmitt/[email protected] | ||
| with: | ||
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| [build-system] | ||
| requires = ["scikit-build-core", "pybind11"] | ||
| build-backend = "scikit_build_core.build" | ||
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| [project] | ||
| name = "mir-flare" | ||
| version = "1.4.0" | ||
| description = "Fast Learning of Atomistic Rare Events" | ||
| readme = "README.md" | ||
| requires-python = ">=3.7" | ||
| authors = [ | ||
| { name = "Materials Intelligence Research", email = "[email protected]" }, | ||
| ] | ||
| classifiers = [ | ||
| "Development Status :: 4 - Beta", | ||
| "License :: OSI Approved :: MIT License", | ||
| "Topic :: Scientific/Engineering :: Artificial Intelligence", | ||
| "Topic :: Scientific/Engineering :: Physics", | ||
| ] | ||
| dependencies = [ | ||
| "ase", | ||
| "nptyping", | ||
| "numba", | ||
| "numpy >=1.18, <1.23", | ||
| "pyyaml", | ||
| "scipy", | ||
| "wandb", | ||
| ] | ||
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| [project.scripts] | ||
| flare-otf = "flare.scripts.otf_train:main" | ||
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| [project.urls] | ||
| Homepage = "https://github.com/mir-group/flare" | ||
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| [project.optional-dependencies] | ||
| tests = [ | ||
| "pytest-mock", | ||
| "pytest>=4.6", | ||
| "IPython", | ||
| ] | ||
| dev = [ | ||
| "jupyter", | ||
| "memory_profiler", | ||
| ] | ||
| docs = [ | ||
| "babel", | ||
| "docutils==0.17.1", | ||
| "nbconvert", | ||
| "nbsphinx", | ||
| "pygments==2.11.2", | ||
| "codecov", | ||
| "Sphinx", | ||
| "sphinx-rtd-theme", | ||
| "breathe" | ||
| ] | ||
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| [tool.scikit-build] | ||
| wheel.packages = ["flare"] |
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