harminv: init at 1.4.2

pkgs/development/libraries/science/chemistry/harminv/default.nix

@@ -0,0 +1,42 @@
+{ lib
+, stdenv
+, fetchFromGitHub
+, autoreconfHook
+, gfortran
+, blas
+, lapack
+}:
+
+assert !blas.isILP64;
+assert !lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "harminv";
+  version = "1.4.2";
+
+  src = fetchFromGitHub {
+    owner = "NanoComp";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-EXEt7l69etcBdDdEDlD1ODOdhTBZCVjgY1jhRUDd/W0=";
+  };
+
+  # File is missing in the git checkout but required by autotools
+  postPatch = ''
+    touch ChangeLog
+  '';
+
+  nativeBuildInputs = [ autoreconfHook gfortran ];
+
+  buildInputs = [ blas lapack ];
+
+  configureFlags = [ "--enable-shared" ];
+
+  meta = with lib; {
+    description = "Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids";
+    homepage = "https://github.com/NanoComp/harminv";
+    license = with licenses; [ gpl2Only ];
+    maintainers = with maintainers; [ sheepforce markuskowa ];
+    platforms = platforms.linux;
+  };
+}

pkgs/top-level/all-packages.nix

@@ -7899,6 +7899,8 @@ with pkgs;
 
   gyb = callPackage ../tools/backup/gyb { };
 
+  harminv = callPackage ../development/libraries/science/chemistry/harminv { };
+
   igrep = callPackage ../tools/text/igrep {
     inherit (darwin.apple_sdk.frameworks) Security;
   };