libvdwxc: init at 24.02.2020

libvdwxc: passthru mpi and do checks


libvdwxc: formatting


libvdwxc: fix evaluation

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

@@ -0,0 +1,52 @@
+{ stdenv
+, lib
+, fetchFromGitLab
+, gfortran
+, autoreconfHook
+, fftwMpi
+, mpi
+}:
+
+stdenv.mkDerivation rec {
+  pname = "libvdwxc";
+  # Stable version has non-working MPI detection.
+  version = "unstable-24.02.2020";
+
+  src = fetchFromGitLab {
+    owner = "libvdwxc";
+    repo = pname;
+    rev = "92f4910c6ac88e111db2fb3a518089d0510c53b0";
+    sha256 = "1c7pjrvifncbdyngs2bv185imxbcbq64nka8gshhp8n2ns6fids6";
+  };
+
+  nativeBuildInputs = [ autoreconfHook gfortran ];
+
+  propagatedBuildInputs = [ mpi fftwMpi ];
+
+  preConfigure = ''
+    mkdir build && cd build
+
+    export PATH=$PATH:${mpi}/bin
+    configureFlagsArray+=(
+      --with-mpi=${mpi}
+      CC=mpicc
+      FC=mpif90
+      MPICC=mpicc
+      MPIFC=mpif90
+    )
+  '';
+
+  configureScript = "../configure";
+
+  hardeningDisable = [ "format" ];
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "Portable C library of density functionals with van der Waals interactions for density functional theory";
+    license = with licenses; [ lgpl3Plus bsd3 ];
+    homepage = "https://libvdwxc.org/";
+    platforms = platforms.unix;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -20226,6 +20226,8 @@ with pkgs;
 
   libvdpau = callPackage ../development/libraries/libvdpau { };
 
+  libvdwxc = callPackage ../development/libraries/science/chemistry/libvdwxc { };
+
   libmodulemd = callPackage ../development/libraries/libmodulemd { };
 
   libvdpau-va-gl = callPackage ../development/libraries/libvdpau-va-gl { };