646b892680
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131 lines
3.1 KiB
Nix
131 lines
3.1 KiB
Nix
{
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stdenv,
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lib,
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fetchFromGitHub,
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cmake,
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gfortran,
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fftwSinglePrec,
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doxygen,
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swig,
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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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config,
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enableCuda ? config.cudaSupport,
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cudaPackages,
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addDriverRunpath,
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}:
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stdenv.mkDerivation (finalAttrs: {
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pname = "openmm";
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version = "8.3.1";
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src = fetchFromGitHub {
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owner = "openmm";
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repo = "openmm";
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rev = finalAttrs.version;
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hash = "sha256-3e0+8f2V+UCrPJA1wQUZKPvjpmWU9FfOAt9Ako0Lnl0=";
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};
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# "This test is stochastic and may occasionally fail". It does.
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postPatch = ''
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rm \
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platforms/*/tests/Test*BrownianIntegrator.* \
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platforms/*/tests/Test*LangevinIntegrator.* \
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serialization/tests/TestSerializeIntegrator.cpp
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'';
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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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]
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++ lib.optionals enablePython [
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python3Packages.build
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python3Packages.installer
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python3Packages.wheel
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]
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++ lib.optional enableCuda addDriverRunpath;
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buildInputs = [
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fftwSinglePrec
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]
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++ lib.optionals enableOpencl [
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ocl-icd
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opencl-headers
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]
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++ lib.optional enableCuda cudaPackages.cudatoolkit;
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propagatedBuildInputs = lib.optionals enablePython (
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with python3Packages;
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[
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setuptools
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python
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numpy
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cython
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]
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);
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cmakeFlags = [
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"-DBUILD_TESTING=ON"
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"-DOPENMM_BUILD_AMOEBA_PLUGIN=ON"
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"-DOPENMM_BUILD_CPU_LIB=ON"
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"-DOPENMM_BUILD_C_AND_FORTRAN_WRAPPERS=ON"
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"-DOPENMM_BUILD_DRUDE_PLUGIN=ON"
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"-DOPENMM_BUILD_PME_PLUGIN=ON"
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"-DOPENMM_BUILD_RPMD_PLUGIN=ON"
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"-DOPENMM_BUILD_SHARED_LIB=ON"
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]
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++ lib.optionals enablePython [
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"-DOPENMM_BUILD_PYTHON_WRAPPERS=ON"
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]
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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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]
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++ lib.optionals enableCuda [
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"-DCUDA_SDK_ROOT_DIR=${cudaPackages.cudatoolkit}"
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"-DOPENMM_BUILD_AMOEBA_CUDA_LIB=ON"
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"-DOPENMM_BUILD_CUDA_LIB=ON"
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"-DOPENMM_BUILD_DRUDE_CUDA_LIB=ON"
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"-DOPENMM_BUILD_RPMD_CUDA_LIB=ON"
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"-DCMAKE_LIBRARY_PATH=${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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${python3Packages.python.pythonOnBuildForHost.interpreter} -m build --no-isolation --outdir dist/ --wheel
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${python3Packages.python.pythonOnBuildForHost.interpreter} -m installer --prefix $out dist/*.whl
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'';
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postFixup = ''
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for lib in $out/lib/plugins/*CUDA.so $out/lib/plugins/*Cuda*.so; do
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addDriverRunpath "$lib"
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done
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'';
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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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mainProgram = "TestReferenceHarmonicBondForce";
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homepage = "https://openmm.org/";
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license = with licenses; [
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gpl3Plus
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lgpl3Plus
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mit
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];
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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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})
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