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107 lines
1.6 KiB
Nix
107 lines
1.6 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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buildType ? "meson",
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meson,
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ninja,
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cmake,
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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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python3,
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}:
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assert !blas.isILP64 && !lapack.isILP64;
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assert (
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builtins.elem buildType [
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"meson"
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"cmake"
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]
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);
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stdenv.mkDerivation rec {
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pname = "tblite";
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version = "0.5.0";
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src = fetchFromGitHub {
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owner = "tblite";
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repo = "tblite";
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rev = "v${version}";
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hash = "sha256-hePy/slEeM2o1gtrAbq/nkEUILa6oQjkD2ddDstQ2Zc=";
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};
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patches = [
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./0001-fix-multicharge-dep-needed-for-static-compilation.patch
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# Fix wrong paths in pkg-config file
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./pkgconfig.patch
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];
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# Python scripts in test subdirectories to run the tests
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postPatch = ''
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patchShebangs ./
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'';
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nativeBuildInputs = [
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gfortran
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pkg-config
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]
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++ lib.optionals (buildType == "meson") [
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meson
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ninja
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]
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++ lib.optionals (buildType == "cmake") [
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cmake
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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 = [
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"out"
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"dev"
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];
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checkInputs = [
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python3
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];
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checkFlags = [
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"-j1" # Tests hang when multiple are run in parallel
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];
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doCheck = buildType == "meson";
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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; [
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gpl3Plus
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lgpl3Plus
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];
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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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