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Merge pull request #206397 from sheepforce/openmm

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openmm: ensure libcuda can be found at runtime, disable cuda tests in sandbox
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markuskowa 2022-12-16 16:51:21 +01:00 committed by GitHub
parent 531de109ab ccb8cfbb0d
commit 5d5dbf114f
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1 changed files with 31 additions and 17 deletions
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48
pkgs/development/libraries/science/chemistry/openmm/default.nix
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@ -6,10 +6,14 @@
, fftwSinglePrec
, doxygen
, swig
, python3Packages, enablePython ? false
, opencl-headers, ocl-icd, enableOpencl ? false
, clang, enableClang ? true
, cudatoolkit, enableCuda ? false
, enablePython ? false
, python3Packages
, enableOpencl ? true
, opencl-headers
, ocl-icd
, enableCuda ? false
, cudaPackages
, addOpenGLRunpath
}:
stdenv.mkDerivation rec {
@ -31,11 +35,17 @@ stdenv.mkDerivation rec {
serialization/tests/TestSerializeIntegrator.cpp
'';
nativeBuildInputs = [ cmake gfortran swig doxygen python3Packages.python ];
nativeBuildInputs = [
cmake
gfortran
swig
doxygen
python3Packages.python
] ++ lib.optional enableCuda addOpenGLRunpath;
buildInputs = [ fftwSinglePrec ]
++ lib.optionals enableOpencl [ ocl-icd opencl-headers ]
++ lib.optional enableCuda cudatoolkit;
++ lib.optional enableCuda cudaPackages.cudatoolkit;
propagatedBuildInputs = lib.optionals enablePython (with python3Packages; [
python
@ -54,32 +64,36 @@ stdenv.mkDerivation rec {
"-DOPENMM_BUILD_SHARED_LIB=ON"
] ++ lib.optionals enablePython [
"-DOPENMM_BUILD_PYTHON_WRAPPERS=ON"
] ++ lib.optionals enableClang [
"-DCMAKE_C_COMPILER=${clang}/bin/clang"
"-DCMAKE_CXX_COMPILER=${clang}/bin/clang++"
] ++ lib.optionals enableOpencl [
"-DOPENMM_BUILD_OPENCL_LIB=ON"
"-DOPENMM_BUILD_AMOEBA_OPENCL_LIB=ON"
"-DOPENMM_BUILD_DRUDE_OPENCL_LIB=ON"
"-DOPENMM_BUILD_RPMD_OPENCL_LIB=ON"
] ++ lib.optionals enableCuda [
"-DCUDA_SDK_ROOT_DIR=${cudatoolkit}"
"-DCUDA_SDK_ROOT_DIR=${cudaPackages.cudatoolkit}"
"-DOPENMM_BUILD_AMOEBA_CUDA_LIB=ON"
"-DOPENMM_BUILD_CUDA_LIB=ON"
"-DOPENMM_BUILD_DRUDE_CUDA_LIB=ON"
"-DOPENMM_BUILD_RPMD_CUDA_LIB=ON"
"-DCMAKE_LIBRARY_PATH=${cudatoolkit}/lib64/stubs"
"-DCMAKE_LIBRARY_PATH=${cudaPackages.cudatoolkit}/lib64/stubs"
];
postInstall = lib.strings.optionalString enablePython ''
export OPENMM_LIB_PATH=$out/lib
export OPENMM_INCLUDE_PATH=$out/include
cd python
${python3Packages.python.interpreter} setup.py build
${python3Packages.python.interpreter} setup.py install --prefix=$out
export OPENMM_LIB_PATH=$out/lib
export OPENMM_INCLUDE_PATH=$out/include
cd python
${python3Packages.python.interpreter} setup.py build
${python3Packages.python.interpreter} setup.py install --prefix=$out
'';
postFixup = ''
for lib in $out/lib/plugins/*CUDA.so $out/lib/plugins/*Cuda*.so; do
addOpenGLRunpath "$lib"
done
'';
doCheck = true;
# Couldn't get CUDA to run properly in the sandbox
doCheck = !enableCuda && !enableOpencl;
meta = with lib; {
description = "Toolkit for molecular simulation using high performance GPU code";