74 lines
1.3 KiB
Nix
74 lines
1.3 KiB
Nix
{ stdenv
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, lib
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, fetchFromGitHub
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, fetchpatch
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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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, blas
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, lapack
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, mctc-lib
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, mstore
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, toml-f
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, multicharge
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, dftd4
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, simple-dftd3
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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 = "tblite";
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version = "0.3.0";
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src = fetchFromGitHub {
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owner = "tblite";
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repo = pname;
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rev = "v${version}";
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hash = "sha256-R7CAFG/x55k5Ieslxeq+DWq1wPip4cI+Yvn1cBbeVNs=";
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};
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patches = [
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# toml-f 0.4 compatibility
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(fetchpatch {
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url = "https://github.com/tblite/tblite/commit/da759fd02b8fbf470a5c6d3df9657cca6b1d0a9a.diff";
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hash = "sha256-VaeA2VyK+Eas432HMSpJ0lXxHBBNGpfkUO1eHeWpYl0=";
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})
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];
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nativeBuildInputs = [
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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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];
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buildInputs = [
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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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toml-f
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multicharge
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dftd4
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simple-dftd3
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];
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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 = "Light-weight tight-binding framework";
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mainProgram = "tblite";
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license = with licenses; [ gpl3Plus lgpl3Plus ];
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homepage = "https://github.com/tblite/tblite";
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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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