646b892680
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92 lines
2.0 KiB
Nix
92 lines
2.0 KiB
Nix
{
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stdenv,
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lib,
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gfortran,
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blas,
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lapack,
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python3,
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fetchFromGitHub,
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fetchpatch,
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}:
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assert (!blas.isILP64);
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assert blas.isILP64 == lapack.isILP64;
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stdenv.mkDerivation rec {
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pname = "wannier90";
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version = "3.1.0";
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nativeBuildInputs = [ gfortran ];
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buildInputs = [
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blas
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lapack
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];
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src = fetchFromGitHub {
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owner = "wannier-developers";
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repo = "wannier90";
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rev = "v${version}";
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hash = "sha256-+Mq7lM6WuwAnK/2FlDz9gNRIg2sRazQRezb3BfD0veY=";
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};
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patches = [
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# upstream patch, fixes test runner.
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(fetchpatch {
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name = "replace-obsolete-pipes-module";
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url = "https://github.com/wannier-developers/wannier90/commit/8aef6edaa4f169d45b479dc5d5c5efb8b9385a49.patch";
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hash = "sha256-6ZfHd8CVTzfaj99AA3dsJJ/EOeCZmzACAM5pe2wBo8g=";
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})
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];
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# test cases are removed as error bounds of wannier90 are obviously to tight
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postPatch = ''
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rm -r test-suite/tests/testpostw90_{fe_kpathcurv,fe_kslicecurv,si_geninterp,si_geninterp_wsdistance}
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rm -r test-suite/tests/testw90_example26 # Fails without AVX optimizations
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patchShebangs test-suite/run_tests test-suite/testcode/bin/testcode.py
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'';
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configurePhase = ''
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runHook preConfigure
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cp config/make.inc.gfort make.inc
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runHook postConfigure
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'';
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buildFlags = [
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"all"
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"dynlib"
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];
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preInstall = ''
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installFlagsArray+=(
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PREFIX=$out
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)
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'';
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postInstall = ''
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cp libwannier.so $out/lib/libwannier.so
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mkdir $out/include
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find ./src/obj/ -name "*.mod" -exec cp {} $out/include/. \;
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'';
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doCheck = true;
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checkInputs = [ python3 ];
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checkTarget = [ "test-serial" ];
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preCheck = ''
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export OMP_NUM_THREADS=4
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'';
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enableParallelBuilding = true;
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hardeningDisable = [ "format" ];
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meta = with lib; {
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description = "Calculation of maximally localised Wannier functions";
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homepage = "https://github.com/wannier-developers/wannier90";
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license = licenses.gpl2Plus;
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platforms = [ "x86_64-linux" ];
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maintainers = [ maintainers.sheepforce ];
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};
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}
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