packages.vasp.intel: use openmpi

This reverts commit 03e205d93f.

devices/pc/default.nix

@@ -77,7 +77,6 @@ inputs:
         samba =
         {
           enable = true;
-          private = true;
           hostsAllowed = "192.168. 127.";
           shares =
           {

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": {

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

@@ -35,17 +35,12 @@ 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