wannier90: init at 3.1.0

pkgs/by-name/wa/wannier90/package.nix

@@ -0,0 +1,73 @@
+{ stdenv
+, lib
+, gfortran
+, blas
+, lapack
+, python3
+, fetchFromGitHub
+}:
+assert (!blas.isILP64);
+assert blas.isILP64 == lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "wannier90";
+  version = "3.1.0";
+
+  nativeBuildInputs = [ gfortran ];
+  buildInputs = [
+    blas
+    lapack
+  ];
+
+  src = fetchFromGitHub {
+    owner = "wannier-developers";
+    repo = "wannier90";
+    rev = "v${version}";
+    hash = "sha256-+Mq7lM6WuwAnK/2FlDz9gNRIg2sRazQRezb3BfD0veY=";
+  };
+
+  # test cases are removed as error bounds of wannier90 are obviously to tight
+  postPatch = ''
+    rm -r test-suite/tests/testpostw90_{fe_kpathcurv,fe_kslicecurv,si_geninterp,si_geninterp_wsdistance}
+    rm -r test-suite/tests/testw90_example26   # Fails without AVX optimizations
+    patchShebangs test-suite/run_tests test-suite/testcode/bin/testcode.py
+  '';
+
+  configurePhase = ''
+    cp config/make.inc.gfort make.inc
+  '';
+
+  buildFlags = [ "all" "dynlib" ];
+
+  preInstall = ''
+    installFlagsArray+=(
+      PREFIX=$out
+    )
+  '';
+
+  postInstall = ''
+    cp libwannier.so $out/lib/libwannier.so
+
+    mkdir $out/include
+    find ./src/obj/ -name "*.mod" -exec cp {} $out/include/. \;
+  '';
+
+  doCheck = true;
+  checkInputs = [ python3 ];
+  checkTarget = [ "test-serial" ];
+  preCheck = ''
+    export OMP_NUM_THREADS=4
+  '';
+
+  enableParallelBuilding = true;
+
+  hardeningDisable = [ "format" ];
+
+  meta = with lib; {
+    description = "Calculation of maximally localised Wannier functions";
+    homepage = "https://github.com/wannier-developers/wannier90";
+    license = licenses.gpl2Plus;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.sheepforce ];
+  };
+}