Merge remote-tracking branch 'namd/master' into namd

2016-11-28 14:08:17 -05:00
parent 9dcf69a9e8 cbd2a47683
commit e2d17b0061
1 changed files with 55 additions and 0 deletions
--- a/namd.nix
+++ b/namd.nix
@@ -0,0 +1,55 @@
+with import <nixpkgs> {};
+
+stdenv.mkDerivation rec {
+  version = "2.11";
+  name = "namd-${version}";
+
+  src = fetchurl {
+    url = "http://ppomorsk.sharcnet.ca/namd-${version}.tar.gz";
+    md5 = "8a81eb4c883edbf977d0af05351f6914";
+  };
+
+  postUnpack = ''
+    cd namd-${version}
+    tar -xf charm-*.tar
+    tar -xzf fftw-linux-x86_64.tar.gz
+    mv linux-x86_64 fftw
+    tar -xzf tcl*-linux-x86_64.tar.gz
+    mv tcl*-linux-x86_64 tcl
+    tar -xzf tcl*-linux-x86_64-threaded.tar.gz
+    mv tcl*-linux-x86_64-threaded tcl-threaded
+    cd ..
+  '';
+  patchPhase = ''
+    find charm-*/ -type f | xargs sed -i \
+      -e 's,/bin/cp,cp,g' \
+      -e 's,/bin/rm,rm,g' \
+      -e 's,/lib/cpp,cpp,g'
+  '';
+  configurePhase = ''
+    tcsh -f ./config  Linux-x86_64-g++   --charm-arch multicore-linux64
+  '';
+  buildPhase = ''
+    cd charm-*/
+    ./build charm++ multicore-linux64 --no-build-shared --with-production
+    cd ..
+    cd Linux-x86_64-g++
+    make
+    cd ..
+  '';
+  installPhase = ''
+    rm -fr Linux-x86_64-g++/{obj,src,inc,Make*,plugins,sb}
+    cp -r plugins Linux-x86_64-g++/
+    cp -r psfgen Linux-x86_64-g++/sb
+    mkdir -p $out/lib/namd
+    cp -r Linux-x86_64-g++/* $out/lib/namd
+    mkdir -p $out/bin
+    ln -s $out/lib/namd/namd2 $out/bin/namd2
+  '';
+
+  buildInputs = [
+    perl
+    bash
+    tcsh
+  ];
+}