From e643bbcf9eb69566613f7dc3283a8b40dddb866b Mon Sep 17 00:00:00 2001
From: chn <chn@chn.moe>
Date: Tue, 24 Sep 2024 11:25:22 +0800
Subject: [PATCH] packages.vasp.intel: use openmpi

---
 flake.lock                           |  6 +++---
 packages/default.nix                 | 23 +++++++++++++----------
 packages/vasp/intel/default.nix      | 11 +++--------
 packages/vasp/intel/makefile.include |  4 ++--
 4 files changed, 21 insertions(+), 23 deletions(-)

diff --git a/flake.lock b/flake.lock
index 3448d8cc..4fee9cad 100644
--- a/flake.lock
+++ b/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": {
diff --git a/packages/default.nix b/packages/default.nix
index aaf9e695..29ddc4f1 100644
--- a/packages/default.nix
+++ b/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 {};
   };
diff --git a/packages/vasp/intel/default.nix b/packages/vasp/intel/default.nix
index 5101064a..afe0de18 100644
--- a/packages/vasp/intel/default.nix
+++ b/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 "$@"
 ''
diff --git a/packages/vasp/intel/makefile.include b/packages/vasp/intel/makefile.include
index e295d499..5be1d391 100644
--- a/packages/vasp/intel/makefile.include
+++ b/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