raspa: init at 2.0.47 and add tests

pkgs/applications/science/molecular-dynamics/raspa/data.nix

@@ -0,0 +1,33 @@
+{ lib
+, stdenvNoCC
+, gzip
+, raspa
+}:
+
+stdenvNoCC.mkDerivation rec {
+  pname = "raspa-data";
+  inherit (raspa) version src;
+
+  outputs = [ "out" "doc" ];
+
+  nativeBuildInpuhs = [ gzip ];
+
+  installPhase = ''
+    runHook preInstall
+    mkdir -p "$out/share/raspa"
+    mv examples "$out/share/raspa"
+    mkdir -p "$doc/share/raspa"
+    mv -T "Docs" "$doc/share/raspa/doc"
+    runHook postInstall
+  '';
+
+  # Keep the shebangs of the examples from being patched
+  dontPatchShebangs = true;
+
+  meta = with lib; {
+    inherit (raspa.meta) homepage license maintainers;
+    description = "Example packs and documentation of RASPA";
+    outputsToInstall = [ "out" "doc" ];
+    platforms = lib.platforms.all;
+  };
+}

pkgs/applications/science/molecular-dynamics/raspa/default.nix

@@ -0,0 +1,79 @@
+{ lib
+, stdenv
+, fetchFromGitHub
+, autoreconfHook
+, makeWrapper
+, fftw
+, lapack
+, openblas
+, runCommandLocal
+, raspa
+, raspa-data
+}:
+stdenv.mkDerivation rec {
+  pname = "raspa";
+  version = "2.0.47";
+
+  src = fetchFromGitHub {
+    owner = "iRASPA";
+    repo = "RASPA2";
+    rev = "v${version}";
+    hash = "sha256-i8Y+pejiOuyPNJto+/0CmRoAnMljCrnDFx8qDh4I/68=";
+  };
+
+  nativeBuildInputs = [
+    autoreconfHook
+    makeWrapper
+  ];
+
+  buildInputs = [
+    fftw
+    lapack
+    openblas
+  ];
+
+  # Prepare for the Python binding packaging.
+  strictDeps = true;
+
+  enableParallelBuilding = true;
+
+  preAutoreconf = ''
+    mkdir "m4"
+  '';
+
+  postAutoreconf = ''
+    automake --add-missing
+    autoconf
+  '';
+
+  doCheck = true;
+
+  # Wrap with RASPA_DIR
+  # so that users can run $out/bin/simulate directly
+  # without the need of a `run` srcipt.
+  postInstall = ''
+    wrapProgram "$out/bin/simulate" \
+      --set RASPA_DIR "$out"
+  '';
+
+  passthru.tests.run-an-example = runCommandLocal "raspa-test-run-an-example" { }
+    ''
+      set -eu -o pipefail
+      exampleDir="${raspa-data}/share/raspa/examples/Basic/1_MC_Methane_in_Box"
+      exampleDirWritable="$(basename "$exampleDir")"
+      cp -rT "$exampleDir" "./$exampleDirWritable"
+      chmod u+rw -R "$exampleDirWritable"
+      cd "$exampleDirWritable"
+      ${raspa}/bin/simulate
+      touch "$out"
+    '';
+
+  meta = with lib; {
+    description = "A general purpose classical molecular simulation package";
+    homepage = "https://iraspa.org/raspa/";
+    license = licenses.mit;
+    platforms = platforms.all;
+    maintainers = with maintainers; [ ShamrockLee ];
+    mainProgram = "simulate";
+  };
+}

pkgs/top-level/all-packages.nix

@@ -37875,6 +37875,10 @@ with pkgs;
 
   pspp = callPackage ../applications/science/math/pspp { };
 
+  raspa = callPackage ../applications/science/molecular-dynamics/raspa { };
+
+  raspa-data = callPackage ../applications/science/molecular-dynamics/raspa/data.nix { };
+
   ssw = callPackage ../applications/misc/ssw { };
 
   pynac = callPackage ../applications/science/math/pynac { };