commit d0ac2bea9c3bb9bac58e56123b96c9a0ed2ef002 · pyrox.dev/nixpkgs

+91

pkgs/development/libraries/science/chemistry/openmm/default.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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       , 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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       }:

     

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       stdenv.mkDerivation rec {

     

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         pname = "openmm";

     

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         version = "7.7.0";

     

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         src = fetchFromGitHub {

     

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           owner = "openmm";

     

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           repo = pname;

     

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           rev = version;

     

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           hash = "sha256-2PYUGTMVQ5qVDeeABrwR45U3JIgo2xMXKlD6da7y3Dw=";

     

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         };

     

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         # "This test is stochastic and may occassionally 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 = [ cmake gfortran swig doxygen python3Packages.python ];

     

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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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         propagatedBuildInputs = lib.optionals enablePython (with python3Packages; [

     

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           python

     

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           numpy

     

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           cython

     

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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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         ] ++ 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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           "-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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         ];

     

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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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         '';

     

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         doCheck = true;

     

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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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           homepage = "https://openmm.org/";

     

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           license = with licenses; [ gpl3Plus lgpl3Plus mit ];

     

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           platforms = platforms.linux;

     

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           maintainers = [ maintainers.sheepforce ];

     

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         };

     

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       }

pkgs/top-level/all-packages.nix

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         open-policy-agent = callPackage ../development/tools/open-policy-agent { };

     

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         openmm = callPackage ../development/libraries/science/chemistry/openmm { };

     

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         openshift = callPackage ../applications/networking/cluster/openshift { };

     

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         opsdroid = callPackage ../applications/networking/opsdroid { };

pkgs/top-level/python-packages.nix

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         openidc-client = callPackage ../development/python-modules/openidc-client { };

     

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         openmm = toPythonModule (pkgs.openmm.override {

     

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           python3Packages = self;

     

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           enablePython = true;

     

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         });

     

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         openpyxl = callPackage ../development/python-modules/openpyxl { };

     

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         openrazer = callPackage ../development/python-modules/openrazer/pylib.nix { };