openmm: ensure libcuda can be found at runtime, disable cuda tests in sandbox
openmm: editorconfig warning openmm: review
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commit
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@ -6,10 +6,14 @@
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, fftwSinglePrec
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, doxygen
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, swig
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, python3Packages, enablePython ? false
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, opencl-headers, ocl-icd, enableOpencl ? false
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, clang, enableClang ? true
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, cudatoolkit, enableCuda ? false
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, enablePython ? false
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, python3Packages
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, enableOpencl ? true
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, opencl-headers
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, ocl-icd
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, enableCuda ? false
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, cudaPackages
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, addOpenGLRunpath
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}:
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stdenv.mkDerivation rec {
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@ -31,11 +35,17 @@ stdenv.mkDerivation rec {
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serialization/tests/TestSerializeIntegrator.cpp
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'';
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nativeBuildInputs = [ cmake gfortran swig doxygen python3Packages.python ];
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nativeBuildInputs = [
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cmake
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gfortran
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swig
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doxygen
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python3Packages.python
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] ++ lib.optional enableCuda addOpenGLRunpath;
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buildInputs = [ fftwSinglePrec ]
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++ lib.optionals enableOpencl [ ocl-icd opencl-headers ]
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++ lib.optional enableCuda cudatoolkit;
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++ lib.optional enableCuda cudaPackages.cudatoolkit;
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propagatedBuildInputs = lib.optionals enablePython (with python3Packages; [
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python
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@ -54,32 +64,36 @@ stdenv.mkDerivation rec {
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"-DOPENMM_BUILD_SHARED_LIB=ON"
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] ++ lib.optionals enablePython [
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"-DOPENMM_BUILD_PYTHON_WRAPPERS=ON"
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] ++ lib.optionals enableClang [
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"-DCMAKE_C_COMPILER=${clang}/bin/clang"
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"-DCMAKE_CXX_COMPILER=${clang}/bin/clang++"
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] ++ lib.optionals enableOpencl [
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"-DOPENMM_BUILD_OPENCL_LIB=ON"
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"-DOPENMM_BUILD_AMOEBA_OPENCL_LIB=ON"
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"-DOPENMM_BUILD_DRUDE_OPENCL_LIB=ON"
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"-DOPENMM_BUILD_RPMD_OPENCL_LIB=ON"
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] ++ lib.optionals enableCuda [
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"-DCUDA_SDK_ROOT_DIR=${cudatoolkit}"
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"-DCUDA_SDK_ROOT_DIR=${cudaPackages.cudatoolkit}"
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"-DOPENMM_BUILD_AMOEBA_CUDA_LIB=ON"
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"-DOPENMM_BUILD_CUDA_LIB=ON"
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"-DOPENMM_BUILD_DRUDE_CUDA_LIB=ON"
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"-DOPENMM_BUILD_RPMD_CUDA_LIB=ON"
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"-DCMAKE_LIBRARY_PATH=${cudatoolkit}/lib64/stubs"
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"-DCMAKE_LIBRARY_PATH=${cudaPackages.cudatoolkit}/lib64/stubs"
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];
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postInstall = lib.strings.optionalString enablePython ''
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export OPENMM_LIB_PATH=$out/lib
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export OPENMM_INCLUDE_PATH=$out/include
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cd python
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${python3Packages.python.interpreter} setup.py build
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${python3Packages.python.interpreter} setup.py install --prefix=$out
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export OPENMM_LIB_PATH=$out/lib
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export OPENMM_INCLUDE_PATH=$out/include
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cd python
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${python3Packages.python.interpreter} setup.py build
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${python3Packages.python.interpreter} setup.py install --prefix=$out
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'';
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postFixup = ''
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for lib in $out/lib/plugins/*CUDA.so $out/lib/plugins/*Cuda*.so; do
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addOpenGLRunpath "$lib"
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done
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'';
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doCheck = true;
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# Couldn't get CUDA to run properly in the sandbox
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doCheck = !enableCuda && !enableOpencl;
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meta = with lib; {
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description = "Toolkit for molecular simulation using high performance GPU code";
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