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{ stdenv
, lib
, fetchFromGitHub
, cmake
, gfortran
, fftwSinglePrec
, doxygen
, swig
, enablePython ? false
, python3Packages
, enableOpencl ? true
, opencl-headers
, ocl-icd
, config
, enableCuda ? config.cudaSupport
, cudaPackages
, addOpenGLRunpath
}:
stdenv.mkDerivation rec {
pname = "openmm";
version = "8.0.0";
src = fetchFromGitHub {
owner = "openmm";
repo = pname;
rev = version;
hash = "sha256-89ngeZHdjyL/OoGuQ+F5eaXE1/od0EEfIgw9eKdLtL8=";
};
# "This test is stochastic and may occassionally fail". It does.
postPatch = ''
rm \
platforms/*/tests/Test*BrownianIntegrator.* \
platforms/*/tests/Test*LangevinIntegrator.* \
serialization/tests/TestSerializeIntegrator.cpp
'';
nativeBuildInputs = [
cmake
gfortran
swig
doxygen
python3Packages.python
] ++ lib.optional enableCuda addOpenGLRunpath;
buildInputs = [ fftwSinglePrec ]
++ lib.optionals enableOpencl [ ocl-icd opencl-headers ]
++ lib.optional enableCuda cudaPackages.cudatoolkit;
propagatedBuildInputs = lib.optionals enablePython (with python3Packages; [
python
numpy
cython
]);
cmakeFlags = [
"-DBUILD_TESTING=ON"
"-DOPENMM_BUILD_AMOEBA_PLUGIN=ON"
"-DOPENMM_BUILD_CPU_LIB=ON"
"-DOPENMM_BUILD_C_AND_FORTRAN_WRAPPERS=ON"
"-DOPENMM_BUILD_DRUDE_PLUGIN=ON"
"-DOPENMM_BUILD_PME_PLUGIN=ON"
"-DOPENMM_BUILD_RPMD_PLUGIN=ON"
"-DOPENMM_BUILD_SHARED_LIB=ON"
] ++ lib.optionals enablePython [
"-DOPENMM_BUILD_PYTHON_WRAPPERS=ON"
] ++ 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=${cudaPackages.cudatoolkit}"
"-DOPENMM_BUILD_AMOEBA_CUDA_LIB=ON"
"-DOPENMM_BUILD_CUDA_LIB=ON"
"-DOPENMM_BUILD_DRUDE_CUDA_LIB=ON"
"-DOPENMM_BUILD_RPMD_CUDA_LIB=ON"
"-DCMAKE_LIBRARY_PATH=${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.pythonOnBuildForHost.interpreter} setup.py build
${python3Packages.python.pythonOnBuildForHost.interpreter} setup.py install --prefix=$out
'';
postFixup = ''
for lib in $out/lib/plugins/*CUDA.so $out/lib/plugins/*Cuda*.so; do
addOpenGLRunpath "$lib"
done
'';
# 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";
homepage = "https://openmm.org/";
license = with licenses; [ gpl3Plus lgpl3Plus mit ];
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}
|