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Merge pull request #188970 from sheepforce/openmm

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openmm: init at 7.7.0
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markuskowa 2022-10-12 22:04:37 +02:00 committed by GitHub
parent 3ea73da2ae 334f2a8584
commit d0ac2bea9c
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3 changed files with 98 additions and 0 deletions
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91
pkgs/development/libraries/science/chemistry/openmm/default.nix Normal file
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@ -0,0 +1,91 @@
{ stdenv
, lib
, fetchFromGitHub
, cmake
, gfortran
, fftwSinglePrec
, doxygen
, swig
, python3Packages, enablePython ? false
, opencl-headers, ocl-icd, enableOpencl ? false
, clang, enableClang ? true
, cudatoolkit, enableCuda ? false
}:
stdenv.mkDerivation rec {
pname = "openmm";
version = "7.7.0";
src = fetchFromGitHub {
owner = "openmm";
repo = pname;
rev = version;
hash = "sha256-2PYUGTMVQ5qVDeeABrwR45U3JIgo2xMXKlD6da7y3Dw=";
};
# "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 ];
buildInputs = [ fftwSinglePrec ]
++ lib.optionals enableOpencl [ ocl-icd opencl-headers ]
++ lib.optional enableCuda 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 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=${cudatoolkit}"
"-DOPENMM_BUILD_AMOEBA_CUDA_LIB=ON"
"-DOPENMM_BUILD_CUDA_LIB=ON"
"-DOPENMM_BUILD_DRUDE_CUDA_LIB=ON"
"-DOPENMM_BUILD_RPMD_CUDA_LIB=ON"
"-DCMAKE_LIBRARY_PATH=${cudatoolkit}/lib64/stubs"
];
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
'';
doCheck = true;
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 ];
};
}

2
pkgs/top-level/all-packages.nix
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@ -30286,6 +30286,8 @@ with pkgs;
open-policy-agent = callPackage ../development/tools/open-policy-agent { };
openmm = callPackage ../development/libraries/science/chemistry/openmm { };
openshift = callPackage ../applications/networking/cluster/openshift { };
opsdroid = callPackage ../applications/networking/opsdroid { };

5
pkgs/top-level/python-packages.nix
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@ -6536,6 +6536,11 @@ in {
openidc-client = callPackage ../development/python-modules/openidc-client { };
openmm = toPythonModule (pkgs.openmm.override {
python3Packages = self;
enablePython = true;
});
openpyxl = callPackage ../development/python-modules/openpyxl { };
openrazer = callPackage ../development/python-modules/openrazer/pylib.nix { };