47 lines
887 B
Nix
47 lines
887 B
Nix
{ stdenv
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, lib
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, fetchFromGitHub
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, gfortran
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, meson
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, ninja
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, pkg-config
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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 = "1.0.0";
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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-dfXiKKCGJ69aExSKpVC3Bp//COy256R9PDyxCNmDsfo=";
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};
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nativeBuildInputs = [ gfortran meson ninja pkg-config ];
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buildInputs = [ mctc-lib mstore toml-f blas ];
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outputs = [ "out" "dev" ];
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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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mainProgram = "s-dftd3";
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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 = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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