61 lines
1.2 KiB
Nix
61 lines
1.2 KiB
Nix
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{ 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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, python3
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, blas
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, lapack
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, mctc-lib
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, mstore
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, multicharge
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}:
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assert !blas.isILP64 && !lapack.isILP64;
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stdenv.mkDerivation rec {
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pname = "dftd4";
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version = "3.6.0";
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src = fetchFromGitHub {
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owner = "dftd4";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-VIV9953hx0MZupOARdH+P1h7JtZeJmTlqtO8si+lwdU=";
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};
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patches = [
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# Make sure fortran headers are installed directly in /include
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./fortran-module-dir.patch
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];
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nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
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buildInputs = [ blas lapack mctc-lib mstore multicharge ];
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outputs = [ "out" "dev" ];
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doCheck = true;
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postPatch = ''
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patchShebangs --build \
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config/install-mod.py \
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app/tester.py
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'';
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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 = "Generally Applicable Atomic-Charge Dependent London Dispersion Correction";
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mainProgram = "dftd4";
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license = with licenses; [ lgpl3Plus gpl3Plus ];
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homepage = "https://github.com/grimme-lab/dftd4";
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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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