pyrox.dev
Merge pull request #188970 from sheepforce/openmm
openmm: init at 7.7.0
authored by markuskowa and committed by GitHub d0ac2bea 3ea73da2
+91
pkgs/development/libraries/science/chemistry/openmm/default.nix
+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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}
+2
pkgs/top-level/all-packages.nix
+2
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 { };
+5
pkgs/top-level/python-packages.nix
+5
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 { };