localPackages.vasp-gpu: fix

local/pkgs/vasp-gpu/default.nix

@@ -1,4 +1,8 @@
-{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, nvhpc, lmod }:
+{
+  buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
+  config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px",
+  nvhpc, lmod
+}:
 let
   env = buildFHSEnv
   {
@@ -14,6 +18,14 @@ let
     export MKLROOT=/usr
     make DEPS=1 -j$NIX_BUILD_CORES
   '';
+  include = substituteAll
+  {
+    src = ./makefile.include;
+    cudaCapabilities = builtins.concatStringsSep "," (builtins.map
+      (cap: "cc${builtins.replaceStrings ["."] [""] cap}")
+      cudaCapabilities);
+    inherit nvhpcArch;
+  };
   vasp = stdenvNoCC.mkDerivation rec
   {
     pname = "vasp";
@@ -26,7 +38,7 @@ let
       hashMode = "recursive";
       message = "Source file not found.";
     };
-    configurePhase = "cp ${./makefile.include} makefile.include";
+    configurePhase = "cp ${include} makefile.include";
     enableParallelBuilding = true;
     buildPhase = "${env}/bin/env ${buildScript}";
     installPhase =
@@ -35,8 +47,16 @@ let
       cp -r bin $out
     '';
   };
+  startScript = writeScript "start"
+  ''
+    . /usr/share/lmod/lmod/init/bash
+    module use /usr/share/nvhpc/modulefiles
+    module load nvhpc
+    exec $@
+  '';
 in buildFHSEnv
 {
   name = "vasp-gpu";
   targetPkgs = pkgs: with pkgs; [ nvhpc gfortran zlib mkl lmod vasp ];
+  runScript = startScript;
 }

local/pkgs/vasp-gpu/makefile.include

@@ -17,8 +17,8 @@ CPP         = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFI
 
 # N.B.: you might need to change the cuda-version here
 #       to one that comes with your NVIDIA-HPC SDK
-FC          = mpif90 -acc -gpu=cc89,cuda12.3 -mp
-FCL         = mpif90 -acc -gpu=cc89,cuda12.3 -mp -c++libs
+FC          = mpif90 -acc -gpu=@cudaCapabilities@ -mp
+FCL         = mpif90 -acc -gpu=@cudaCapabilities@ -mp -c++libs
 
 FREE        = -Mfree
 
@@ -56,7 +56,7 @@ CXX_PARS    = nvc++ --no_warnings
 ##
 # When compiling on the target machine itself , change this to the
 # relevant target when cross-compiling for another architecture
-VASP_TARGET_CPU ?= -tp=zen4
+VASP_TARGET_CPU ?= -tp=@nvhpcArch@
 FFLAGS     += $(VASP_TARGET_CPU)
 
 # Specify your NV HPC-SDK installation (mandatory)

modules/packages/workstation/default.nix

@@ -28,7 +28,7 @@ inputs:
             # text editor
             appflowy notion-app-enhanced joplin-desktop standardnotes logseq
             # math, physics and chemistry
-            mathematica paraview localPackages.vasp jmol # qchem.quantum-espresso
+            mathematica paraview localPackages.vasp localPackages.vasp-gpu jmol # qchem.quantum-espresso
             # encryption and password management
             john crunch hashcat
             # container and vm

modules/system/nixpkgs.nix

@@ -151,7 +151,8 @@ inputs:
         {
           nixpkgs.config = { cudaSupport = true; }
             // (if nixpkgs.cuda.capabilities != null then { cudaCapabilities = nixpkgs.cuda.capabilities; } else {})
-            // (if nixpkgs.cuda.forwardCompat != null then { cudaForwardCompat = nixpkgs.cuda.forwardCompat; } else {});
+            // (if nixpkgs.cuda.forwardCompat != null then { cudaForwardCompat = nixpkgs.cuda.forwardCompat; } else {})
+            // (if nixpkgs.march != null then { nvhpcArch = nixpkgs.march; } else {});
           environment.systemPackages = [ inputs.pkgs.cudatoolkit ];
         }
       )