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simple-dftd3: init at 0.7.0
simple-dftd3: restrict evaluation to x86_64-linux
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@ -0,0 +1,46 @@
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{ stdenv
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, lib
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, fetchFromGitHub
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, gfortran
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, cmake
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, mctc-lib
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, mstore
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, toml-f
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, blas
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}:
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assert !blas.isILP64;
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stdenv.mkDerivation rec {
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pname = "simple-dftd3";
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version = "0.7.0";
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src = fetchFromGitHub {
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owner = "dftd3";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-5OvmMgjD8ujjKHkuw4NT8hEXKh5YPxuBl/Mu6g2/KIA=";
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};
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nativeBuildInputs = [ cmake gfortran ];
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buildInputs = [ mctc-lib mstore toml-f blas ];
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postInstall = ''
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substituteInPlace $out/lib/pkgconfig/s-dftd3.pc \
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--replace "''${prefix}" ""
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'';
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doCheck = true;
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preCheck = ''
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export OMP_NUM_THREADS=2
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'';
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meta = with lib; {
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description = "Reimplementation of the DFT-D3 program";
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license = with licenses; [lgpl3Only gpl3Only];
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homepage = "https://github.com/dftd3/simple-dftd3";
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platforms = [ "x86_64-linux" ];
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maintainers = [ maintainers.sheepforce ];
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};
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}
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@ -22429,6 +22429,8 @@ with pkgs;
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dftd4 = callPackage ../development/libraries/science/chemistry/dftd4 { };
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simple-dftd3 = callPackage ../development/libraries/science/chemistry/simple-dftd3 { };
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## libGL/libGLU/Mesa stuff
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# Default libGL implementation, should provide headers and
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