mumps: add variant mumps_par with mpi support

pkgs/by-name/mu/mumps/package.nix

@@ -6,10 +6,55 @@
   lapack,
   lib,
   metis,
+  parmetis,
+  withParmetis ? false, # default to false due to unfree license
   scotch,
+  withPtScotch ? mpiSupport,
   stdenv,
   fixDarwinDylibNames,
+  mpi,
+  mpiSupport ? false,
+  mpiCheckPhaseHook,
+  scalapack,
 }:
+assert withParmetis -> mpiSupport;
+assert withPtScotch -> mpiSupport;
+let
+  profile = if mpiSupport then "debian.PAR" else "debian.SEQ";
+  metisFlags =
+    if withParmetis then
+      ''
+        IMETIS="-I${parmetis}/include -I${metis}/include" \
+        LMETIS="-L${parmetis}/lib -lparmetis -L${metis}/lib -lmetis"
+      ''
+    else
+      ''
+        IMETIS=-I${metis}/include \
+        LMETIS="-L${metis}/lib -lmetis"
+      '';
+  scotchFlags =
+    if withPtScotch then
+      ''
+        ISCOTCH=-I${scotch.dev}/include \
+        LSCOTCH="-L${scotch}/lib -lptscotch -lptesmumps -lptscotcherr"
+      ''
+    else
+      ''
+        ISCOTCH=-I${scotch.dev}/include \
+        LSCOTCH="-L${scotch}/lib -lesmumps -lscotch -lscotcherr"
+      '';
+  macroFlags =
+    "-Dmetis -Dpord -Dscotch"
+    + lib.optionalString withParmetis " -Dparmetis"
+    + lib.optionalString withPtScotch " -Dptscotch";
+  # Optimized options
+  # Disable -fopenmp in lines below to benefit from OpenMP
+  optFlags = ''
+    OPTF="-O3 -fallow-argument-mismatch" \
+    OPTL="-O3" \
+    OPTC="-O3"
+  '';
+in
 stdenv.mkDerivation (finalAttrs: {
   name = "mumps";
   version = "5.7.3";
@@ -26,75 +71,89 @@ stdenv.mkDerivation (finalAttrs: {
   '';
 
   configurePhase = ''
-    cp Make.inc/Makefile.debian.SEQ ./Makefile.inc
+    cp Make.inc/Makefile.${profile} ./Makefile.inc
   '';
 
   enableParallelBuilding = true;
 
+  preBuild = ''
+    makeFlagsArray+=(${metisFlags} ${scotchFlags} ORDERINGSF="${macroFlags}" ${optFlags})
+  '';
+
   makeFlags =
     lib.optionals stdenv.hostPlatform.isDarwin [
       "SONAME="
       "LIBEXT_SHARED=.dylib"
     ]
     ++ [
-      "LSCOTCHDIR=${scotch}/lib"
+      "SCALAP=-lscalapack"
-      "ISCOTCH=-I${scotch.dev}/include"
-      "LMETISDIR=${metis}/lib"
-      "IMETIS=-I${metis}/include"
       "allshared"
     ];
 
-  installPhase = ''
+  installPhase =
-    mkdir $out
+    ''
-    cp -r include lib $out
+      mkdir $out
+      cp -r include lib $out
+    ''
+    + lib.optionalString (!mpiSupport) ''
+      # Install mumps_seq headers
+      install -Dm 444 -t $out/include/mumps_seq libseq/*.h
 
-    # Install mumps_seq headers
+      # Add some compatibility with coin-or-mumps
-    install -Dm 444 -t $out/include/mumps_seq libseq/*.h
+      ln -s $out/include/mumps_seq/mpi.h $out/include/mumps_mpi.h
+    '';
 
-    # Add some compatibility with coin-or-mumps
+  nativeBuildInputs = [
-    ln -s $out/include/mumps_seq/mpi.h $out/include/mumps_mpi.h
+    gfortran
-  '';
+  ] ++ lib.optional stdenv.hostPlatform.isDarwin fixDarwinDylibNames ++ lib.optional mpiSupport mpi;
 
-  nativeBuildInputs =
+  # Parmetis should be placed before scotch to avoid conflict of header file "parmetis.h"
-    lib.optionals stdenv.hostPlatform.isDarwin [
+  buildInputs =
-      fixDarwinDylibNames
+    lib.optional withParmetis parmetis
-    ]
+    ++ lib.optional mpiSupport scalapack
     ++ [
-      gfortran
+      blas
+      lapack
+      metis
+      scotch
     ];
 
-  buildInputs = [
-    blas
-    lapack
-    metis
-    scotch
-  ];
-
   doInstallCheck = true;
-  installCheckPhase =
+  nativeInstallCheckInputs = lib.optional mpiSupport mpiCheckPhaseHook;
-    lib.optionalString stdenv.hostPlatform.isDarwin ''
+  installCheckPhase = ''
-      export DYLD_LIBRARY_PATH=$out/lib
+    runHook preInstallCheck
-    ''
+    ${lib.optionalString stdenv.hostPlatform.isDarwin "export DYLD_LIBRARY_PATH=$out/lib\n"}
-    + ''
+    ${lib.optionalString mpiSupport "export MPIRUN='mpirun -n 2'\n"}
-      cd examples
+    cd examples
-      make all
+    make all
-      ./ssimpletest <input_simpletest_real
+    $MPIRUN ./ssimpletest <input_simpletest_real
-      ./dsimpletest <input_simpletest_real
+    $MPIRUN ./dsimpletest <input_simpletest_real
-      ./csimpletest <input_simpletest_cmplx
+    $MPIRUN ./csimpletest <input_simpletest_cmplx
-      ./zsimpletest <input_simpletest_cmplx
+    $MPIRUN ./zsimpletest <input_simpletest_cmplx
-      ./c_example
+    $MPIRUN ./c_example
-      ./multiple_arithmetics_example
+    $MPIRUN ./multiple_arithmetics_example
-      ./ssimpletest_save_restore <input_simpletest_real
+    $MPIRUN ./ssimpletest_save_restore <input_simpletest_real
-      ./dsimpletest_save_restore <input_simpletest_real
+    $MPIRUN ./dsimpletest_save_restore <input_simpletest_real
-      ./csimpletest_save_restore <input_simpletest_cmplx
+    $MPIRUN ./csimpletest_save_restore <input_simpletest_cmplx
-      ./zsimpletest_save_restore <input_simpletest_cmplx
+    $MPIRUN ./zsimpletest_save_restore <input_simpletest_cmplx
-      ./c_example_save_restore
+    $MPIRUN ./c_example_save_restore
-    '';
+    runHook postInstallCheck
+  '';
+
+  passthru = {
+    inherit withParmetis withPtScotch mpiSupport;
+  };
 
   meta = {
     description = "MUltifrontal Massively Parallel sparse direct Solver";
     homepage = "http://mumps-solver.org/";
     license = lib.licenses.cecill-c;
-    maintainers = with lib.maintainers; [ nim65s ];
+    maintainers = with lib.maintainers; [
+      nim65s
+      qbisi
+    ];
+    platforms = lib.platforms.unix;
+    # Dependency of scalapack for mpiSupport is broken on darwin platform
+    broken = mpiSupport && stdenv.hostPlatform.isDarwin;
   };
 })

pkgs/top-level/all-packages.nix

@@ -681,6 +681,8 @@ with pkgs;
     inherit (darwin) DarwinTools;
   };
 
+  mumps_par = callPackage ../by-name/mu/mumps/package.nix { mpiSupport = true; };
+
   mix2nix = callPackage ../development/tools/mix2nix { };
 
   n98-magerun = callPackage ../development/tools/misc/n98-magerun { };