diff --git a/local/pkgs/vasp/amd/default.nix b/local/pkgs/vasp/amd/default.nix
index 0facafac..653f8c6e 100644
--- a/local/pkgs/vasp/amd/default.nix
+++ b/local/pkgs/vasp/amd/default.nix
@@ -52,10 +52,15 @@ let
   };
   startScript = version: writeScript "vasp-nvidia-${version}"
   ''
-    # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
-    if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
-      export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
+    if [ -z "''${OMP_NUM_THREADS-}" ]; then
+      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+        OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+      else
+        OMP_NUM_THREADS=1
+      fi
     fi
+    export OMP_NUM_THREADS
 
     ${additionalCommands}
 
@@ -63,7 +68,7 @@ let
   '';
   runEnv = version: buildFHSEnv
   {
-    name = "vasp-amd-${version}";
+    name = "vasp-amd-${builtins.replaceStrings ["."] [""] version}-env";
     targetPkgs = _: [ zlib (vasp version) aocc aocl openmpi gcc.cc.lib hdf5 wannier90 libpsm2 ];
     runScript = startScript version;
   };
diff --git a/local/pkgs/vasp/gnu-mkl/default.nix b/local/pkgs/vasp/gnu-mkl/default.nix
index 279aa733..a94a82aa 100644
--- a/local/pkgs/vasp/gnu-mkl/default.nix
+++ b/local/pkgs/vasp/gnu-mkl/default.nix
@@ -35,14 +35,19 @@ let
   };
   startScript = version: writeShellApplication
   {
-    name = "vasp-gnu-${version}";
-    runtimeInputs = [ (vasp version) ];
+    name = "vasp-gnu-${builtins.replaceStrings ["."] [""] version}-env";
+    runtimeInputs = [(vasp version)];
     text =
     ''
-      # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
-      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
-        export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+      # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
+      if [ -z "''${OMP_NUM_THREADS-}" ]; then
+        if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+          OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+        else
+          OMP_NUM_THREADS=1
+        fi
       fi
+      export OMP_NUM_THREADS
 
       ${additionalCommands}
 
diff --git a/local/pkgs/vasp/gnu/default.nix b/local/pkgs/vasp/gnu/default.nix
index 52d1d5cf..938c2230 100644
--- a/local/pkgs/vasp/gnu/default.nix
+++ b/local/pkgs/vasp/gnu/default.nix
@@ -34,14 +34,19 @@ let
   };
   startScript = version: writeShellApplication
   {
-    name = "vasp-gnu-${version}";
-    runtimeInputs = [ (vasp version) ];
+    name = "vasp-gnu-${builtins.replaceStrings ["."] [""] version}-env";
+    runtimeInputs = [(vasp version)];
     text =
     ''
-      # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
-      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
-        export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+      # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
+      if [ -z "''${OMP_NUM_THREADS-}" ]; then
+        if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+          OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+        else
+          OMP_NUM_THREADS=1
+        fi
       fi
+      export OMP_NUM_THREADS
 
       ${additionalCommands}
 
diff --git a/local/pkgs/vasp/intel/default.nix b/local/pkgs/vasp/intel/default.nix
index 5c4f2edd..ec68da59 100644
--- a/local/pkgs/vasp/intel/default.nix
+++ b/local/pkgs/vasp/intel/default.nix
@@ -1,7 +1,7 @@
 {
-  buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
+  buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, writeTextDir,
   config, oneapiArch ? config.oneapiArch or "SSE3", additionalCommands ? "",
-  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5
+  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, coreutils, slurm, zlib
 }:
 let
   sources = import ../source.nix { inherit requireFile; };
@@ -9,7 +9,7 @@ let
   {
     name = "buildEnv";
     # make "module load mpi" success
-    targetPkgs = pkgs: with pkgs; [ zlib (writeTextDir "etc/release" "") gccFull ];
+    targetPkgs = _: [ zlib (writeTextDir "etc/release" "") gccFull ];
   };
   buildScript = writeScript "build"
   ''
@@ -55,21 +55,62 @@ let
     module load tbb compiler-rt oclfpga # dependencies
     module load mpi mkl compiler
 
-    # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
-    if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
-      export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
+    if [ -z "''${OMP_NUM_THREADS-}" ]; then
+      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+        OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+      else
+        OMP_NUM_THREADS=1
+      fi
     fi
+    export OMP_NUM_THREADS
+
+    # if I_MPI_PIN_PROCESSOR_LIST is not set and SLURM_JOB_ID is not set, set it to allcores
+    if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ] && [ -z "''${SLURM_JOB_ID-}" ]; then
+      I_MPI_PIN_PROCESSOR_LIST=allcores
+    fi
+    export I_MPI_PIN_PROCESSOR_LIST
+
+    # if I_MPI_PMI_LIBRARY is not set and SLURM_JOB_ID is set, set it to libpmi2.so
+    if [ -z "''${I_MPI_PMI_LIBRARY-}" ] && [ -n "''${SLURM_JOB_ID-}" ]; then
+      I_MPI_PMI_LIBRARY=${slurm}/lib/libpmi2.so
+    fi
+    export I_MPI_PMI_LIBRARY
+
+    # set I_MPI_PIN I_MPI_PIN_DOMAIN I_MPI_DEBUG if not set
+    export I_MPI_PIN=''${I_MPI_PIN-yes}
+    export I_MPI_PIN_DOMAIN=''${I_MPI_PIN_DOMAIN-omp}
+    export I_MPI_DEBUG=''${I_MPI_DEBUG-4}
 
     ${additionalCommands}
 
+    # guess command we want to run
+
+    variant=$(${coreutils}/bin/basename $0 | ${coreutils}/bin/cut -d- -f4)
+    if [ -z "$variant" ]; then
+      variant=std
+    fi
+    if [ "$variant" = "env" ]; then
+      exec "$@"
+    else if [ -n "''${SLURM_JOB_ID-}" ]; then
+      # srun should be in PATH
+      exec srun --mpi=pmi2 ${vasp version}/bin/vasp-$variant
+    else
+      exec mpirun -n 1 ${vasp version}/bin/vasp-$variant
+    fi
+
     exec "$@"
   '';
-  runEnv = version: buildFHSEnv
+  runEnv = version: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
   {
-    name = "vasp-intel-${version}";
-    targetPkgs = pkgs: with pkgs; [ zlib (vasp version) (writeTextDir "etc/release" "") gccFull ];
+    name = "vasp-intel-${shortVersion}";
+    targetPkgs = _: [ zlib (vasp version) (writeTextDir "etc/release" "") gccFull ];
     runScript = startScript version;
     extraInstallCommands =
-      "for i in std gam ncl; do ln -s ${vasp version}/bin/vasp-$i $out/bin/vasp-intel-${version}-$i; done";
+    ''
+      pushd $out/bin
+        for i in std gam ncl env; do ln -s vasp-intel-${shortVersion} vasp-intel-${shortVersion}-$i; done
+      popd
+    '';
   };
 in builtins.mapAttrs (version: _: runEnv version) sources
diff --git a/local/pkgs/vasp/nvidia/default.nix b/local/pkgs/vasp/nvidia/default.nix
index 52badcf7..a9d2bf37 100644
--- a/local/pkgs/vasp/nvidia/default.nix
+++ b/local/pkgs/vasp/nvidia/default.nix
@@ -1,14 +1,14 @@
 {
   buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
   config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px", additionalCommands ? "",
-  nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90
+  nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, coreutils, zlib
 }:
 let
   sources = import ../source.nix { inherit requireFile; };
   buildEnv = buildFHSEnv
   {
     name = "buildEnv";
-    targetPkgs = pkgs: with pkgs; [ zlib ];
+    targetPkgs = _: [ zlib ];
   };
   buildScript = writeScript "build"
   ''
@@ -57,19 +57,43 @@ let
     module use ${nvhpc}/share/nvhpc/modulefiles
     module load nvhpc
 
-    # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
-    if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
-      export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
+    if [ -z "''${OMP_NUM_THREADS-}" ]; then
+      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+        OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+      else
+        OMP_NUM_THREADS=1
+      fi
     fi
+    export OMP_NUM_THREADS
 
     ${additionalCommands}
 
+    variant=$(${coreutils}/bin/basename $0 | ${coreutils}/bin/cut -d- -f4)
+    if [ -z "$variant" ]; then
+      variant=std
+    fi
+    if [ "$variant" = "env" ]; then
+      exec "$@"
+    else if [ -n "''${SLURM_JOB_ID-}" ]; then
+      # srun should be in PATH
+      exec mpirun ${vasp version}/bin/vasp-$variant
+    else
+      exec mpirun -np 1 ${vasp version}/bin/vasp-$variant
+    fi
+
     exec "$@"
   '';
-  runEnv = version: buildFHSEnv
+  runEnv = version: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
   {
-    name = "vasp-nvidia-${version}";
-    targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
+    name = "vasp-nvidia-${shortVersion}";
+    targetPkgs = _: [ zlib (vasp version) ];
     runScript = startScript version;
+    extraInstallCommands =
+    ''
+      pushd $out/bin
+        for i in std gam ncl env; do ln -s vasp-intel-${shortVersion} vasp-intel-${shortVersion}-$i; done
+      popd
+    '';
   };
 in builtins.mapAttrs (version: _: runEnv version) sources
diff --git a/modules/packages/vasp.nix b/modules/packages/vasp.nix
new file mode 100644
index 00000000..7ea12ada
--- /dev/null
+++ b/modules/packages/vasp.nix
@@ -0,0 +1,16 @@
+inputs:
+{
+  config = inputs.lib.mkIf (builtins.elem "workstation" inputs.config.nixos.packages._packageSets)
+  {
+    nixos.packages._packages =
+    (
+      (builtins.map
+        (version: (inputs.pkgs.localPackages.vasp.intel.override
+          { slurm = inputs.config.services.slurm.package; }).${version})
+        [ "6.3.1" "6.4.0" ])
+      ++ (builtins.concatLists (builtins.map
+        (compiler: builtins.map (version: inputs.pkgs.localPackages.vasp.${compiler}.${version}) [ "6.3.1" "6.4.0" ])
+        [ "gnu" "gnu-mkl" "nvidia" "amd" ]))
+    );
+  };
+}
diff --git a/modules/packages/workstation/default.nix b/modules/packages/workstation/default.nix
index f3183151..180cf6ea 100644
--- a/modules/packages/workstation/default.nix
+++ b/modules/packages/workstation/default.nix
@@ -37,10 +37,7 @@ inputs:
             microsoft-edge tor-browser
             # news
             rssguard newsflash newsboat
-          ]
-          ++ (builtins.concatLists (builtins.map
-            (compiler: builtins.map (version: localPackages.vasp.${compiler}.${version}) [ "6.3.1" "6.4.0" ])
-            [ "gnu" "nvidia" "intel" "amd" ]));
+          ];
           _pythonPackages = [(pythonPackages: with pythonPackages;
           [
             phonopy tensorflow keras scipy scikit-learn jupyterlab autograd # localPackages.pix2tex
diff --git a/modules/services/slurm.nix b/modules/services/slurm.nix
index 6ecbf509..fd08c5b6 100644
--- a/modules/services/slurm.nix
+++ b/modules/services/slurm.nix
@@ -67,7 +67,6 @@ inputs:
           ''
             echo export CUDA_DEVICE_ORDER=PCI_BUS_ID
             echo export SLURM_THREADS_PER_CPU=${builtins.toString slurm.cpu.threads}
-            echo export I_MPI_PMI_LIBRARY=${inputs.config.services.slurm.package}/lib/libpmi2.so
           '';
           in
           ''