CI: First try at converting ACE data and running an OpenMC simulation #405
Workflow file for this run
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| name: basictest_win | |
| on: | |
| push: | |
| pull_request: | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [windows-2019, windows-2022] | |
| #windows-latest is windows-2022 (Nov 2024) | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| with: | |
| path: src | |
| - name: Setup python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.11 | |
| - name: Monolithic pip install of repo | |
| shell: cmd | |
| run: python3 -m pip install .\src\ | |
| - name: ncrystal-config summary | |
| shell: cmd | |
| run: ncrystal-config --summary | |
| - name: tree ncrystalcoremonopkg | |
| shell: cmd | |
| run: | | |
| tree /F /A C:\hostedtoolcache\windows\Python\3.11.9\x64\Lib\site-packages\_ncrystal_core_monolithic | |
| echo Tree done | |
| - name: pip install extra deps | |
| shell: cmd | |
| run: | | |
| python -mpip install numpy matplotlib gemmi spglib ase==3.23.0 mpmath ruff | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python -c "import numpy; print('numpy imported ok')" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python -c "import gemmi; print('gemmi imported ok')" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python -c "import spglib; print('spglib imported ok')" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python -c "import ase; print('ase imported ok')" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python -c "import mpmath; print('mpmath imported ok')" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python -c "import matplotlib.pyplot; print('matplotlib imported ok')" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| - name: Various commandline tests | |
| shell: cmd | |
| run: | | |
| ncrystal-config --summary | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal-config --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python3 -c "import NCrystal; NCrystal.test()" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python3 -c "import NCrystal as n; mat=n.load('Al_sg225.ncmat;temp=350K'); mat.dump()" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| nctool --test | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| nctool --dump Al_sg225.ncmat | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python3 -mNCrystal nctool --test | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| python3 ./src/examples/ncrystal_example_py | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_vdos2ncmat --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_cif2ncmat --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_ncmat2cpp --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_hfg2ncmat --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_verifyatompos --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_cif2ncmat codid::9008460 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_ncmat2hkl --help | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_ncmat2hkl --format=laz "Al_sg225.ncmat;temp=250K;dcutoff=0.75" -o test_Al.laz | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_ncmat2hkl --format=lau "Al_sg225.ncmat;temp=250K;dcutoff=0.75" -o test_Al.lau | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| nctool -d ./test_Al.laz | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| nctool -d ./test_Al.lau | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal_ncmat2cpp stdlib::Al_sg225.ncmat -o test.cpp | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| cat test.cpp | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| nctool --pdf Al_sg225.ncmat | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| #Two ways of enabling cl.exe and other tools. One is via an external action...: | |
| - name: Setup VS in shell | |
| uses: ilammy/msvc-dev-cmd@v1 | |
| #...but a simpler one might be to simply invoke the correct vcvars64.bat | |
| #file first, like...: | |
| # | |
| # - name: whatever | |
| # shell: cmd | |
| # run: | | |
| # call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvars64.bat" | |
| # cl /help | |
| # | |
| #...but since we also want to support VS 2019, we use the above action for now | |
| - name: Test downstream compilation and build flags | |
| shell: cmd | |
| run: | | |
| echo "Set BUILDFLAGS variable via ncrystal-config --show buildflags" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal-config --show buildflags > buildflags.txt | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| set /p BUILDFLAGS=<buildflags.txt | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Got:" %BUILDFLAGS% | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Copying C and C++ examples" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| copy .\src\examples\ncrystal_example_cpp.cc my_cpp_code.cpp | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| copy .\src\examples\ncrystal_example_c.c my_c_code.c | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Compiling C code" | |
| cl my_c_code.c %BUILDFLAGS% | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C code succeeded" | |
| echo "Compiling C++ code" | |
| cl my_cpp_code.cpp %BUILDFLAGS% /EHsc | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C++ code succeeded" | |
| echo "Set NCSHLIBDIR variable via ncrystal-config --show shlibdir" | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| ncrystal-config --show shlibdir > ncshlibdir.txt | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| set /p NCSHLIBDIR=<ncshlibdir.txt | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Got:" NCSHLIBDIR | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Running C app" | |
| my_c_code.exe | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Running C++ app" | |
| my_cpp_code.exe | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Compiling C code again (c11)" | |
| cl my_c_code.c %BUILDFLAGS% /std:c11 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C code succeeded" | |
| echo "Compiling C code again (c17)" | |
| cl my_c_code.c %BUILDFLAGS% /std:c17 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C code succeeded" | |
| echo "Compiling C code again (clatest)" | |
| cl my_c_code.c %BUILDFLAGS% /std:c17 | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C code succeeded" | |
| echo "Compiling C++ code again (c++14)" | |
| cl my_cpp_code.cpp %BUILDFLAGS% /std:c++14 /EHsc | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C++ code succeeded" | |
| echo "Compiling C++ code again (c++17)" | |
| cl my_cpp_code.cpp %BUILDFLAGS% /std:c++17 /EHsc | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C++ code succeeded" | |
| echo "Compiling C++ code again (c++20)" | |
| cl my_cpp_code.cpp %BUILDFLAGS% /std:c++20 /EHsc | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C++ code succeeded" | |
| echo "Compiling C++ code again (c++latest)" | |
| cl my_cpp_code.cpp %BUILDFLAGS% /std:c++20 /EHsc | |
| if %errorlevel% neq 0 exit /b %errorlevel% | |
| echo "Custom compilation of downstream C++ code succeeded" |