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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| { | ||
| description = "TREX I/O library"; | ||
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| inputs = { | ||
| nixpkgs.url = "github:NixOS/nixpkgs"; | ||
| flake-utils.url = "github:numtide/flake-utils"; | ||
| }; | ||
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| outputs = { self, nixpkgs, flake-utils }: | ||
| let overlay = import ./tools/nix/overlay.nix; | ||
| in flake-utils.lib.eachDefaultSystem (system: | ||
| let | ||
| pkgs = import nixpkgs { | ||
| inherit system; | ||
| overlays = [ overlay ]; | ||
| }; | ||
| in | ||
| { | ||
| packages.default = pkgs.trexio; | ||
| } | ||
| ) // { | ||
| overlays.default = overlay; | ||
| }; | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,11 @@ | ||
| final: prev: { | ||
| trexio = final.callPackage ./trexio.nix { }; | ||
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| haskell = prev.haskell // { | ||
| packageOverrides = hfinal: hprev: { | ||
| trexio-hs = hfinal.callCabal2nix "trexio" ../haskell { | ||
| inherit (final) trexio; | ||
| }; | ||
| }; | ||
| }; | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| { stdenv | ||
| , lib | ||
| , fetchFromGitHub | ||
| , cmake | ||
| , gfortran | ||
| , hdf5 | ||
| , python3 | ||
| , emacs | ||
| , swig | ||
| }: | ||
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| stdenv.mkDerivation rec { | ||
| pname = "trexio"; | ||
| version = "2.5.0"; | ||
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| src = lib.cleanSourceWith { | ||
| src = ../../.; | ||
| filter = path: type: ! (builtins.elem (builtins.baseNameOf path) [ | ||
| "haskell" | ||
| "docker" | ||
| "helpers-debian" | ||
| "ocaml" | ||
| "rust" | ||
| "python" | ||
| ] && type == "directory" ); | ||
| }; | ||
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| postPatch = '' | ||
| patchShebangs tools/* | ||
| ''; | ||
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| nativeBuildInputs = [ | ||
| cmake | ||
| gfortran | ||
| emacs | ||
| swig | ||
| python3 | ||
| ]; | ||
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| buildInputs = [ | ||
| hdf5 | ||
| ]; | ||
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| outputs = [ "out" "dev" ]; | ||
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| doCheck = true; | ||
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| meta = with lib; { | ||
| description = "File format and library for the storage of quantum chemical wave functions"; | ||
| homepage = "https://trex-coe.github.io/trexio/"; | ||
| downloadPage = "https://github.com/TREX-CoE/trexio"; | ||
| license = licenses.bsd3; | ||
| maintainers = [ maintainers.sheepforce ]; | ||
| }; | ||
| } |
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