devices.srv1: install broadwell vasp on node0

devices/srv1/node0/default.nix

@@ -31,6 +31,8 @@ inputs:
           wireguardIp = "192.168.83.9";
         };
       };
+      packages.packages._prebuildPackages =
+        inputs.topInputs.self.nixosConfigurations.srv1-node1.pkgs.localPackages.vasp.intel;
     };
     services.nfs.server =
     {

devices/srv1/node1/default.nix

@@ -17,12 +17,8 @@ inputs:
         nix.remote.slave.enable = true;
       };
       services.beesd.instances.root = { device = "/"; hashTableSizeMB = 256; threads = 4; };
-      packages.packages._packages = [(inputs.pkgs.runCommand "master-system" {}
-      ''
-        mkdir -p $out/share
-        ln -s ${inputs.topInputs.self.nixosConfigurations.srv1-node0.config.system.build.toplevel} \
-          $out/share/master-system
-      '')];
+      packages.packages._prebuildPackages =
+        inputs.topInputs.self.nixosConfigurations.srv1-node0.config.system.build.toplevel;
     };
     specialisation =
     {

devices/srv1/node2/default.nix

@@ -14,12 +14,8 @@ inputs:
         nix.remote.slave.enable = true;
       };
       services.beesd.instances.root = { device = "/"; hashTableSizeMB = 256; threads = 4; };
-      packages.packages._packages = [(inputs.pkgs.runCommand "master-system" {}
-      ''
-        mkdir -p $out/share
-        ln -s ${inputs.topInputs.self.nixosConfigurations.srv1-node0.config.system.build.toplevel} \
-          $out/share/master-system
-      '')];
+      packages.packages._prebuildPackages =
+        inputs.topInputs.self.nixosConfigurations.srv1-node0.config.system.build.toplevel;
     };
     specialisation =
     {

devices/srv1/node3/default.nix

@@ -14,12 +14,8 @@ inputs:
         nix.remote.slave.enable = true;
       };
       services.beesd.instances.root = { device = "/"; hashTableSizeMB = 256; threads = 4; };
-      packages.packages._packages = [(inputs.pkgs.runCommand "master-system" {}
-      ''
-        mkdir -p $out/share
-        ln -s ${inputs.topInputs.self.nixosConfigurations.srv1-node0.config.system.build.toplevel} \
-          $out/share/master-system
-      '')];
+      packages.packages._prebuildPackages =
+        inputs.topInputs.self.nixosConfigurations.srv1-node0.config.system.build.toplevel;
     };
     specialisation =
     {

flake.lock

@@ -970,11 +970,11 @@
     },
     "nixpkgs": {
       "locked": {
-        "lastModified": 1724925520,
-        "narHash": "sha256-MfvD4Ed4wCTG1V+h3rUN9j9csEi+2tgpRwhGAV4MFqw=",
+        "lastModified": 1727148179,
+        "narHash": "sha256-XITWIyKQ6owAcFn1Tq53By5kOYqLt/fhAw4y+rPTZfU=",
         "owner": "CHN-beta",
         "repo": "nixpkgs",
-        "rev": "8c66b7335f2f4ab354e41d828b74d851c64c4b85",
+        "rev": "4cc8c8166956210ccf8c731bb2aec3d95648180e",
         "type": "github"
       },
       "original": {

modules/packages/vasp.nix

@@ -8,19 +8,12 @@ inputs:
   # TODO: add more options to correctly configure VASP
   config = let inherit (inputs.config.nixos.packages) vasp; in inputs.lib.mkIf (vasp != null)
   {
-    nixos.packages.packages._packages =
-      (with inputs.pkgs.localPackages.vasp;
-      [
-        (intel.override
-        {
-          integratedWithSlurm = inputs.config.nixos.services.slurm.enable;
-          slurm = inputs.config.services.slurm.package;
-        })
-        vtstscripts
-      ])
-        ++ (with inputs.pkgs.localPackages; [ py4vasp vaspkit ])
+    nixos.packages.packages._packages = with inputs.pkgs;
+    (
+      [ localPackages.vasp.intel localPackages.vasp.vtstscripts localPackages.py4vasp localPackages.vaspkit ]
         ++ (inputs.lib.optional
           (let inherit (inputs.config.nixos.system.nixpkgs) cuda; in cuda.enable && cuda.capabilities != null)
-          inputs.pkgs.localPackages.vasp.nvidia);
+          localPackages.vasp.nvidia)
+    );
   };
 }

packages/default.nix

@@ -55,18 +55,21 @@ inputs: rec
     {
       inherit vtst src;
       inherit (inputs.pkgs.intelPackages_2023) stdenv;
-      mpi = inputs.pkgs.intelPackages_2023.intel-mpi;
-      hdf5 = hdf5-oneapi;
+      mpi = inputs.pkgs.openmpi.override
+      {
+        inherit (inputs.pkgs.intelPackages_2023) stdenv;
+        enableSubstitute = false;
+      };
+      hdf5 = inputs.pkgs.hdf5.override
+      {
+        inherit (inputs.pkgs.intelPackages_2023) stdenv;
+        cppSupport = false;
+        fortranSupport = true;
+        enableShared = false;
+        enableStatic = true;
+      };
     };
     hdf5-nvhpc = inputs.pkgs.callPackage ./vasp/hdf5-nvhpc { inherit lmod nvhpc; inherit (inputs.pkgs.hdf5) src; };
-    hdf5-oneapi = inputs.pkgs.hdf5.override
-    {
-      inherit (inputs.pkgs.intelPackages_2023) stdenv;
-      cppSupport = false;
-      fortranSupport = true;
-      enableShared = false;
-      enableStatic = true;
-    };
     vtst = (inputs.pkgs.callPackage ./vasp/vtst.nix {});
     vtstscripts = inputs.pkgs.callPackage ./vasp/vtstscripts.nix {};
   };

packages/vasp/intel/default.nix

@@ -1,7 +1,6 @@
 {
   stdenv, src, writeShellScriptBin, lib,
-  rsync, which, wannier90, hdf5, vtst, mpi, mkl, libfabric,
-  integratedWithSlurm ? false, slurm
+  rsync, which, wannier90, hdf5, vtst, mpi, mkl
 }:
 let vasp = stdenv.mkDerivation
   {
@@ -35,17 +34,12 @@ let vasp = stdenv.mkDerivation
 
     # vasp directly include headers under ${mkl}/include/fftw
     MKLROOT = mkl;
+
+    # tell openmpi use ifx
+    OMPI_F90 = "ifx";
   };
 in writeShellScriptBin "vasp-intel"
 ''
-  # not sure why mpi could not find libfabric.so
-  export LD_LIBRARY_PATH=${libfabric}/lib''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
-
-  # intel mpi need this to talk with slurm
-  ${lib.optionalString integratedWithSlurm "export I_MPI_PMI_LIBRARY=${slurm}/lib/libpmi2.so"}
-
-  # add vasp and intel mpi in PATH
   export PATH=${vasp}/bin:${mpi}/bin''${PATH:+:$PATH}
-
   exec "$@"
 ''

packages/vasp/intel/makefile.include

@@ -12,8 +12,8 @@ CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
 
 CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
 
-FC          = mpiifx -qopenmp
-FCL         = mpiifx
+FC          = mpif90 -qopenmp
+FCL         = mpif90
 
 FREE        = -free -names lowercase