Merge pull request #284973 from sheepforce/octopus-mpi

octopus: add mpi and libvdwxc support

1 files changed, 41 insertions, 7 deletions

diff --git a/pkgs/applications/science/chemistry/octopus/default.nix b/pkgs/applications/science/chemistry/octopus/default.nix
index db08de018804b..93fec7149604b 100644
--- a/pkgs/applications/science/chemistry/octopus/default.nix
+++ b/pkgs/applications/science/chemistry/octopus/default.nix
@@ -1,5 +1,23 @@
-{ lib, stdenv, fetchFromGitLab, gfortran, which, perl, procps
-, libyaml, libxc, fftw, blas, lapack, gsl, netcdf, arpack, autoreconfHook
+{ lib
+, stdenv
+, fetchFromGitLab
+, gfortran
+, which
+, perl
+, procps
+, libvdwxc
+, libyaml
+, libxc
+, fftw
+, blas
+, lapack
+, gsl
+, netcdf
+, arpack
+, autoreconfHook
+, scalapack
+, mpi
+, enableMpi ? true
 , python3
 , enableFma ? stdenv.hostPlatform.fmaSupport
 , enableFma4 ? stdenv.hostPlatform.fma4Support
@@ -38,8 +56,12 @@ stdenv.mkDerivation rec {
     fftw
     netcdf
     arpack
+    libvdwxc
     (python3.withPackages (ps: [ ps.pyyaml ]))
-  ];
+  ] ++ lib.optional enableMpi scalapack;
+
+  propagatedBuildInputs = lib.optional enableMpi mpi;
+  propagatedUserEnvPkgs = lib.optional enableMpi mpi;
 
   configureFlags = with lib; [
     "--with-yaml-prefix=${lib.getDev libyaml}"
@@ -48,12 +70,22 @@ stdenv.mkDerivation rec {
     "--with-fftw-prefix=${lib.getDev fftw}"
     "--with-gsl-prefix=${lib.getDev gsl}"
     "--with-libxc-prefix=${lib.getDev libxc}"
+    "--with-libvdwxc"
     "--enable-openmp"
-  ] ++ optional enableFma "--enable-fma3"
-    ++ optional enableFma4 "--enable-fma4"
-    ++ optional enableAvx "--enable-avx"
-    ++ optional enableAvx512 "--enable-avx512";
+  ]
+  ++ optional enableFma "--enable-fma3"
+  ++ optional enableFma4 "--enable-fma4"
+  ++ optional enableAvx "--enable-avx"
+  ++ optional enableAvx512 "--enable-avx512"
+  ++ optionals enableMpi [
+    "--enable-mpi"
+    "--with-scalapack=-lscalapack"
+    "CC=mpicc"
+    "FC=mpif90"
+  ];
 
+
+  nativeCheckInputs = lib.optional.enableMpi mpi;
   doCheck = false;
   checkTarget = "check-short";
 
@@ -67,6 +99,8 @@ stdenv.mkDerivation rec {
 
   enableParallelBuilding = true;
 
+  passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
+
   meta = with lib; {
     description = "Real-space time dependent density-functional theory code";
     homepage = "https://octopus-code.org";