add vasp gnu

local/pkgs/default.nix

@@ -10,10 +10,11 @@
   misskey = callPackage ./misskey {};
   mk-meili-mgn = callPackage ./mk-meili-mgn {};
   phonon-unfolding = callPackage ./phonon-unfolding {};
-  vasp = callPackage ./vasp
-  {
-    stdenv = pkgs.lmix-pkgs.intel21Stdenv;
-    intel-mpi = pkgs.lmix-pkgs.intel-oneapi-mpi_2021_9_0;
-    ifort = pkgs.lmix-pkgs.intel-oneapi-ifort_2021_9_0;
-  };
+  # vasp = callPackage ./vasp
+  # {
+  #   stdenv = pkgs.lmix-pkgs.intel21Stdenv;
+  #   intel-mpi = pkgs.lmix-pkgs.intel-oneapi-mpi_2021_9_0;
+  #   ifort = pkgs.lmix-pkgs.intel-oneapi-ifort_2021_9_0;
+  # };
+  vasp = callPackage ./vasp { openmp = llvmPackages.openmp; };
 }

local/pkgs/vasp/default.nix

@@ -1,8 +1,46 @@
+# {
+#   stdenv, requireFile, config, rsync, intel-mpi, ifort,
+#   mkl
+# }:
+# stdenv.mkDerivation rec
+# {
+#   pname = "vasp";
+#   version = "6.4.0";
+#   # nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
+#   src = requireFile
+#   {
+#     name = "${pname}-${version}";
+#     sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
+#     hashMode = "recursive";
+#     message = "Source file not found.";
+#   };
+#   VASP_TARGET_CPU = if config ? oneapiArch then "-x${config.oneapiArch}" else "";
+#   MKLROOT = mkl;
+#   makeFlags = "DEPS=1";
+#   enableParallelBuilding = true;
+#   buildInputs = [ mkl intel-mpi ifort ];
+#   nativeBuildInputs = [ rsync ];
+#   configurePhase =
+#   ''
+#     cp arch/makefile.include.intel makefile.include
+#     echo "CPP_OPTIONS += -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj" >> makefile.include
+#     echo "OBJECTS_LIB += getshmem.o" >> makefile.include
+#     mkdir -p bin
+#   '';
+#   installPhase =
+#   ''
+#     mkdir -p $out/bin
+#     for i in std gam ncl; do
+#       cp bin/vasp_$i $out/bin/vasp-cpu-${version}-$i
+#     done
+#   '';
+#   doStrip = false;
+#   doFixup = false;
+# }
 {
-  stdenv, requireFile, config, rsync, intel-mpi, ifort,
-  mkl
+  stdenvNoCC, requireFile, rsync, blas, scalapack, openmpi, openmp, gfortran, gcc, fftwMpi
 }:
-stdenv.mkDerivation rec
+stdenvNoCC.mkDerivation rec
 {
   pname = "vasp";
   version = "6.4.0";
@@ -14,15 +52,17 @@ stdenv.mkDerivation rec
     hashMode = "recursive";
     message = "Source file not found.";
   };
-  VASP_TARGET_CPU = if config ? oneapiArch then "-x${config.oneapiArch}" else "";
-  MKLROOT = mkl;
+  # VASP_TARGET_CPU = if config ? oneapiArch then "-x${config.oneapiArch}" else "";
+  # MKLROOT = mkl;
   makeFlags = "DEPS=1";
   enableParallelBuilding = true;
-  buildInputs = [ mkl intel-mpi ifort ];
+  buildInputs = [ blas scalapack openmpi openmp gfortran gfortran.cc gcc fftwMpi.dev fftwMpi ];
   nativeBuildInputs = [ rsync ];
+  FFTW_ROOT = fftwMpi.dev;
   configurePhase =
   ''
-    cp arch/makefile.include.intel makefile.include
+    cp ${./makefile.include/${version}-gnu} makefile.include
+    chmod +w makefile.include
     echo "CPP_OPTIONS += -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj" >> makefile.include
     echo "OBJECTS_LIB += getshmem.o" >> makefile.include
     mkdir -p bin
@@ -31,7 +71,7 @@ stdenv.mkDerivation rec
   ''
     mkdir -p $out/bin
     for i in std gam ncl; do
-      cp bin/vasp_$i $out/bin/vasp-cpu-${version}-$i
+      cp bin/vasp_$i $out/bin/vasp-gnu-${version}-$i
     done
   '';
 }

local/pkgs/vasp/makefile.include/6.4.0-gnu

@@ -0,0 +1,94 @@
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
+              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
+              -DscaLAPACK \
+              -DCACHE_SIZE=4000 \
+              -Davoidalloc \
+              -Dvasp6 \
+              -Duse_bse_te \
+              -Dtbdyn \
+              -Dfock_dblbuf \
+              -D_OPENMP
+
+CPP         = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
+
+FC          = mpif90 -fopenmp
+FCL         = mpif90 -fopenmp
+
+FREE        = -ffree-form -ffree-line-length-none
+
+FFLAGS      = -w -ffpe-summary=none
+
+OFLAG       = -O3
+OFLAG_IN    = $(OFLAG)
+DEBUG       = -O0
+
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = $(CPP)
+FC_LIB      = $(FC)
+CC_LIB      = gcc
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O1
+FREE_LIB    = $(FREE)
+
+OBJECTS_LIB = linpack_double.o
+
+# For the parser library
+CXX_PARS    = g++
+LLIBS       = -lstdc++
+
+##
+## Customize as of this point! Of course you may change the preceding
+## part of this file as well if you like, but it should rarely be
+## necessary ...
+##
+
+# When compiling on the target machine itself, change this to the
+# relevant target when cross-compiling for another architecture
+# VASP_TARGET_CPU ?= -march=native
+# FFLAGS     += $(VASP_TARGET_CPU)
+
+# For gcc-10 and higher (comment out for older versions)
+FFLAGS     += -fallow-argument-mismatch
+
+# BLAS and LAPACK (mandatory)
+# OPENBLAS_ROOT ?= /path/to/your/openblas/installation
+# BLASPACK    = -L$(OPENBLAS_ROOT)/lib -lopenblas
+BLASPACK    = -lblas
+
+# scaLAPACK (mandatory)
+# SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
+# SCALAPACK   = -L$(SCALAPACK_ROOT)/lib -lscalapack
+SCALAPACK = -lscalapack
+
+LLIBS      += $(SCALAPACK) $(BLASPACK)
+
+# FFTW (mandatory)
+# FFTW_ROOT  ?= /path/to/your/fftw/installation
+# LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
+LLIBS      += -lfftw3 -lfftw3_omp
+INCS       += -I$(FFTW_ROOT)/include
+
+# HDF5-support (optional but strongly recommended)
+#CPP_OPTIONS+= -DVASP_HDF5
+#HDF5_ROOT  ?= /path/to/your/hdf5/installation
+#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
+#INCS       += -I$(HDF5_ROOT)/include
+
+# For the VASP-2-Wannier90 interface (optional)
+#CPP_OPTIONS    += -DVASP2WANNIER90
+#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
+#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
+
+# For the fftlib library (recommended)
+CPP_OPTIONS+= -Dsysv
+FCL        += fftlib.o
+CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
+# INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
+INCS_FFTLIB = -I./include
+LIBS       += fftlib
+LLIBS      += -ldl