mrcc: 2020.02.22 -> 2022.03.18

Nix-QChem · Aug 2, 2023 · 5217107 · 5217107
1 parent 5c78b47
commit 5217107
Showing 1 changed file with 29 additions and 111 deletions.
diff --git a/pkgs/apps/mrcc/default.nix b/pkgs/apps/mrcc/default.nix
@@ -1,86 +1,37 @@
-{ stdenv, lib, makeWrapper, requireFile, writeScript, writeTextFile, which, coreutils }:
-let
-  localRelPrefix = "mrcc";
-
-  /*
-  Creation of wrapper scripts, that replace the entry points of MRCC, namely dmrcc and dmrcc_mpi.
-  Those wrapper entrypoints create a local mrcc installation in the calling directory, that allows
-  to obtain correct permissions for the basis sets.
-  */
-  commonEntry = ''
-    # Define a cleanup function after crashes or normal termination of MRCC.
-    function cleanup {
-      rm -r $(pwd)/${localRelPrefix}
-      export PATH=$originalPATH
-      umask $originalUmask
-    }
-
-    # Look for all mrcc executables in the original installation directory.
-    mrccExes=$(find @out@/bin -type f -executable ! -path BASIS ! -path MTESTS)
-
-    # Create a local prefix for the mrcc installation and link all executables from the original
-    # location to the new local prefix.
-    mkdir -p $(pwd)/${localRelPrefix} && chown -R $USER $(pwd)/${localRelPrefix} && chmod u+rwx $(pwd)/${localRelPrefix}
-    for exe in $mrccExes; do
-      ln -s $exe $(pwd)/${localRelPrefix}/.
-    done
-
-    # To make the wrappers work again from the local prefix, replace all the original mrcc-prefix
-    # paths.
-    mrccLocalWrappers=$(find $(pwd)/${localRelPrefix}/ -type f -executable ! -name ".*-wrapped")
-    for exe in $mrccLocalWrappers; do
-      sed -i "s!@out@/bin/!$(pwd)/${localRelPrefix}/!g" $exe
-    done;
-
-    # Set a umask to make sure all files created during MRCC run have correct permissions.
-    originalUmask=$(umask)
-    umask 0023
-
-    # The Basis directory must be copied and not just symlinked. This ensures, that the basis files
-    # have correct permissions in there.
-    cp --no-preserve=all -r @out@/share/BASIS ${localRelPrefix}/.
-
-    # Save the original old path variable to restore it later and then make sure the local MRCC
-    # installation prefix is the place where all the mrcc exes are found.
-    originalPATH=$PATH
-    export PATH=$(pwd)/${localRelPrefix}:$PATH
-
-    # Create a trap if MRCC fails.
-    trap cleanup EXIT ERR
-  '';
-  dmrccEntryScript = writeScript "dmrcc" (commonEntry + ''
-      $(pwd)/${localRelPrefix}/dmrcc-original
-    '');
-  dmrccMpiEntryScript = writeScript "dmrcc_mpi" (commonEntry + ''
-      $(pwd)/${localRelPrefix}/dmrcc_mpi-original
-    '');
-
-/*
-This is the normal MRCC derivation without shenanigans. Only in the postFixup wrapper magic
-happens to make MRCC work for the user. See the comments at postFixup.
-*/
-in stdenv.mkDerivation rec {
+{ stdenv
+, lib
+, makeWrapper
+, requireFile
+, writeScript
+, writeTextFile
+, which
+, coreutils
+}:
+
+stdenv.mkDerivation rec {
   pname = "mrcc";
-  version = "2020.02.22";
+  version = "2022.03.18";
 
   nativeBuildInputs = [
     makeWrapper
   ];
 
-  src = let
-    dashVersion = lib.strings.replaceStrings ["."] ["-"] version;
-  in requireFile rec {
-    name = "mrcc.${dashVersion}.binary.tar.gz";
-    sha256 = "e7b4944c66b1b127f9e7b47ca973eee189a6085d4bbc8b2e46b082e57e49ad0b";
-    url = "https://www.mrcc.hu/index.php/download-mrcc/mrcc-binary/send/4-mrcc-binary/31-mrcc-${dashVersion}-binary-tar";
-    message = ''
-      The MRCC source code and binaries are not publicly available. Obtain your own license at
-      https://www.mrcc.hu and download the binaries at ${url}. Add the archive ${name} to the nix
-      store by:
-        nix-store --add-fixed sha256 ${name}
-      and then rebuild.
-    '';
-  };
+  src =
+    let
+      dashVersion = lib.strings.replaceStrings [ "." ] [ "-" ] version;
+    in
+    requireFile rec {
+      name = "mrcc.${dashVersion}.binary.tar.gz";
+      sha256 = "59570fff722b80e1ca8ef46a8052c0569a8990120ad87f9fe0a180200a9729cc";
+      url = "https://www.mrcc.hu/index.php/download-mrcc/mrcc-binary/send/4-mrcc-binary/31-mrcc-${dashVersion}-binary-tar";
+      message = ''
+        The MRCC source code and binaries are not publicly available. Obtain your own license at
+        https://www.mrcc.hu and download the binaries at ${url}. Add the archive ${name} to the nix
+        store by:
+          nix-store --add-fixed sha256 ${name}
+        and then rebuild.
+      '';
+    };
 
   unpackPhase = ''
     tar -xf $src
@@ -93,7 +44,7 @@ in stdenv.mkDerivation rec {
 
     # Move executables to $out
     mkdir -p $out/bin
-    exes=$(find -type f -executable)
+    exes=$(find -type f -executable -not -name "MINP*")
     for exe in $exes; do
       cp $exe $out/bin/.
     done
@@ -111,46 +62,13 @@ in stdenv.mkDerivation rec {
     runHook postInstall
   '';
 
-  /*
-  The postFixup introduces a lot of wrapper magic:
-    1. All executables of MRCC are wrapped, so that correct MPI libraries and coreutils are found.
-    2. The original mrcc entry points (dmrcc and dmrcc_mpi) are moved (to dmrcc-original and
-       dmrcc_mpi-original), so that they can be replaced by other wrapper scripts
-       (dmrccEntryScript and dmrccMpiEntryScript).
-    3. The wrapper scripts dmrccEntryScript and dmrccMpiEntryScript are copied in the mrcc bin
-       directory and replace the original entry points. Those scripts create in the directory from
-       which they were called a "local" mrcc installation by linking the executables to calling
-       directory and replace all the absolute paths in the wrappers of this derivation.
-    4. The entrypoint wrapper scripts are wrapped AGAIN so that they have the correct coreutils
-       available at runtime.
-  */
   postFixup = ''
-    # Step 1:
-    # Look for all original mrcc executables and wrap them for paths and stuff
     exes=$(find $out/bin/ -type f -executable)
     for exe in $exes; do
     wrapProgram $exe \
       --prefix PATH : ${stdenv.cc.coreutils_bin}/bin \
       --prefix PATH : ${which}/bin
     done
-
-    # Step 2:
-    # Move the original mrcc entry points (dmrcc and dmrcc_mpi) to new, hidden names, so that they
-    # can be replaced by my wrapper scripts. (They are already wrapped but that does not matter)
-    mv $out/bin/dmrcc $out/bin/dmrcc-original
-    mv $out/bin/dmrcc_mpi $out/bin/dmrcc_mpi-original
-
-    # Step 3:
-    # Replaces the original mrcc entry points by wrapper scripts, that create a local mrcc
-    # installation in the calling directory.
-    cp ${dmrccEntryScript} $out/bin/dmrcc && substituteAllInPlace $out/bin/dmrcc
-    cp ${dmrccMpiEntryScript} $out/bin/dmrcc_mpi && substituteAllInPlace $out/bin/dmrcc_mpi
-
-    # Step 4:
-    # Now again wrap the entrypoints (which are wrapper scripts), so that they find the correct
-    # coreutils.
-    wrapProgram $out/bin/dmrcc --prefix PATH : ${coreutils}/bin
-    wrapProgram $out/bin/dmrcc_mpi --prefix PATH : ${coreutils}/bin
   '';
 
   meta = with lib; {