clean up

flake/src.nix

@@ -23,4 +23,17 @@
     version = "3.1.2";
     hash = "sha256-f2cu+itsoNs03paOW1dmsUsbPa3iEtL4oIPGAKETRc4=";
   };
+  vtst =
+  {
+    patch = pkgs.fetchzip
+    {
+      url = "http://theory.cm.utexas.edu/code/vtstcode-204.tgz";
+      sha256 = "00qpqiabl568fwqjnmwqwr0jwg7s56xd9lv9lw8q4qxqy19cpg62";
+    };
+    script = pkgs.fetchzip
+    {
+      url = "http://theory.cm.utexas.edu/code/vtstscripts.tgz";
+      sha256 = "18gsw2850ig1mg4spp39i0ygfcwx0lqnamysn5whiax22m8d5z67";
+    };
+  };
 }

modules/packages/vasp.nix

@@ -12,7 +12,7 @@ inputs:
     {
       _packages =
       (
-        [ localPackages.vasp.intel localPackages.vasp.vtstscripts localPackages.vaspkit wannier90 ]
+        [ localPackages.vasp.intel localPackages.vasp.vtst localPackages.vaspkit wannier90 ]
           ++ (inputs.lib.optional
             (let inherit (inputs.config.nixos.system.nixpkgs) cuda; in cuda.enable && cuda.capabilities != null)
             localPackages.vasp.nvidia)

packages/default.nix

@@ -40,12 +40,14 @@ inputs: rec
     nvidia = inputs.pkgs.callPackage ./vasp/nvidia
     {
       inherit (nvhpcPackages) stdenv hdf5;
-      inherit vtst src;
+      inherit src;
+      vtst = inputs.topInputs.self.src.vtst.patch;
       wannier90 = inputs.pkgs.wannier90.overrideAttrs { buildFlags = [ "dynlib" ]; };
     };
     intel = inputs.pkgs.callPackage ./vasp/intel
     {
-      inherit vtst src;
+      inherit src;
+      vtst = inputs.topInputs.self.src.vtst.patch;
       inherit (inputs.pkgs.intelPackages_2023) stdenv;
       mpi = inputs.pkgs.openmpi.override
       {
@@ -62,8 +64,7 @@ inputs: rec
       };
       wannier90 = inputs.pkgs.wannier90.overrideAttrs { buildFlags = [ "dynlib" ]; };
     };
-    vtst = (inputs.pkgs.callPackage ./vasp/vtst.nix {});
+    vtst = inputs.pkgs.callPackage ./vasp/vtst.nix { src = inputs.topInputs.self.src.vtst.script; };
-    vtstscripts = inputs.pkgs.callPackage ./vasp/vtstscripts.nix {};
   };
   mumax = inputs.pkgs.callPackage ./mumax.nix { src = inputs.topInputs.mumax; };
   biu = inputs.pkgs.callPackage ./biu

packages/nvhpcStdenv.nix

@@ -65,9 +65,9 @@ let
     export PATH=${compilerDir}/bin:${mpiDir}/bin''${PATH:+:$PATH}
     # NVPL need this to load libgomp.so (actually libnvomp.so) from nvhpc instead of from gcc
     # https://docs.nvidia.com/nvpl/
-    export LD_LIBRARY_PATH=${compilerDir}/lib:''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
+    export LD_LIBRARY_PATH=${compilerDir}/lib''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
     # allow access to libcuda.so
-    export LD_LIBRARY_PATH=/run/opengl-driver/lib:''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
+    export LD_LIBRARY_PATH=/run/opengl-driver/lib''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
     exec "$@"
   '';
   wrapper = (wrapCCWith

packages/vasp/intel/default.nix

@@ -6,13 +6,13 @@ let vasp = stdenv.mkDerivation
   {
     name = "vasp-intel";
     inherit src;
-    # patches = [ ../vtst.patch ];
+    patches = [ ../vtst.patch ];
     configurePhase =
     ''
       cp ${./makefile.include} makefile.include
       chmod +w makefile.include
       cp ${../constr_cell_relax.F} src/constr_cell_relax.F
-      # cp -r ${vtst}/* src
+      cp -r ${vtst}/vtstcode6.4/* src
       chmod -R +w src
     '';
     buildInputs = [ hdf5 wannier90 mkl ];

packages/vasp/nvidia/default.nix

@@ -6,13 +6,13 @@ let vasp = stdenv.mkDerivation
 {
   name = "vasp-nvidia";
   inherit src;
-  # patches = [ ../vtst.patch ];
+  patches = [ ../vtst.patch ];
   configurePhase =
   ''
     cp ${./makefile.include} makefile.include
     chmod +w makefile.include
     cp ${../constr_cell_relax.F} src/constr_cell_relax.F
-    # cp -r ${vtst}/* src
+    cp -r ${vtst}/vtstcode6.4/* src
     chmod -R +w src
   '';
   buildInputs = [ hdf5 wannier90 mkl ];
@@ -38,6 +38,6 @@ let vasp = stdenv.mkDerivation
 };
 in writeShellScriptBin "vasp-nvidia"
 ''
-  export PATH=${vasp}/bin:''${PATH:+:$PATH}
+  export PATH=${vasp}/bin''${PATH:+:$PATH}
   exec ${stdenv.cc.cc.runEnv} "$@"
 ''

packages/vasp/vtst.nix

@@ -1,8 +1,19 @@
-{ fetchzip, lib }:
+{ src, stdenv, autoPatchelfHook, perl, writeScriptBin }:
-let
+let vtst = stdenv.mkDerivation
-  src = fetchzip
+{
-  {
+  name = "vtst";
-    url = "http://theory.cm.utexas.edu/code/vtstcode-199.tgz";
+  inherit src;
-    sha256 = "06c9f14a90ka3p396q6spr25xwkih4n01nm1qjj9fnvqzxlp9k9y";
+  buildInputs = [ autoPatchelfHook perl ];
-  };
+  installPhase =
-in "${src}/vtstcode6.4"
+  ''
+    mkdir -p $out/lib/vtst
+    cp -r * $out/lib/vtst
+    patchShebangs $out/lib/vtst
+  '';
+};
+in writeScriptBin "vtst"
+''
+  export PERL5LIB=${vtst}/lib/vtst''${PERL5LIB:+:$PERL5LIB}
+  export PATH=${vtst}/lib/vtst''${PATH:+:$PATH}
+  exec "$@"
+''

packages/vasp/vtstscripts.nix

@@ -1,24 +0,0 @@
-{ fetchzip, stdenv, autoPatchelfHook, perl, writeScriptBin }:
-  let vtstscript-unwrapped = stdenv.mkDerivation
-  {
-    name = "vtstscript-unwrapped";
-    src = fetchzip
-    {
-      url = "http://theory.cm.utexas.edu/code/vtstscripts.tgz";
-      sha256 = "04476wgxvja15jijh9dxbzwy4mdrdqnd93s66jsm26rf73caj7lr";
-    };
-    buildInputs = [ autoPatchelfHook perl ];
-    installPhase =
-    ''
-      mkdir -p $out/lib/vtstscripts
-      cp -r * $out/lib/vtstscripts
-      patchShebangs $out/lib/vtstscripts
-    '';
-  };
-  in writeScriptBin "vtstscripts"
-  ''
-    # add vtstscript-unwrapped in PERL5LIB
-    export PERL5LIB=${vtstscript-unwrapped}/lib/vtstscripts''${PERL5LIB:+:$PERL5LIB}
-    export PATH=${vtstscript-unwrapped}/lib/vtstscripts''${PATH:+:$PATH}
-    exec "$@"
-  ''