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Testing

The cuik-molmaker package has both C++ and Python tests. C++ code is tested using Catch2, and Python code is tested using pytest.

Clone repository

git clone https://github.com/NVIDIA-Digital-Bio/cuik-molmaker
cd cuik-molmaker

Running C++ tests using Catch2

Build cuik-molmaker with testing enabled

Configure cmake with test flag set to on

mkdir build && cd build
cmake -DCUIKMOLMAKER_BUILD_TESTS=ON -DCMAKE_PREFIX_PATH="$CONDA_PREFIX" ..

Build and install cuik-molmaker

make -j4 
make install 
mkdir lib && cp libcuik_molmaker_core.so lib/

Run tests with Catch2

# List tests/tags
LD_LIBRARY_PATH=./lib ./catch2_tests --list-tests
LD_LIBRARY_PATH=./lib ./catch2_tests --list-tags

# Run all C++ tests
LD_LIBRARY_PATH=./lib ./catch2_tests

Running python tests using pytest

Install cuik-molmaker from pre-built wheel.

Ensure prerequisites are installed using conda. See README.md for more details.

python scripts/check_and_install_cuik_molmaker.py

Alternatively, you can build and install cuik-molmaker from source. See BUILD.md for more details.

Run pytest

pytest tests/python