localPackages.vasp.gnu-mkl: init

local/pkgs/default.nix

@@ -52,6 +52,12 @@ inputs: rec
       inherit wannier90 additionalCommands;
       hdf5 = inputs.pkgs.hdf5.override { mpiSupport = true; fortranSupport = true; };
     };
+    gnu-mkl = inputs.pkgs.callPackage ./vasp/gnu-mkl
+    {
+      inherit (inputs.pkgs.llvmPackages) openmp;
+      inherit wannier90 additionalCommands;
+      hdf5 = inputs.pkgs.hdf5.override { mpiSupport = true; fortranSupport = true; };
+    };
     nvidia = inputs.pkgs.callPackage ./vasp/nvidia
       { inherit lmod nvhpc wannier90 additionalCommands; hdf5 = hdf5-nvhpc; };
     intel = inputs.pkgs.callPackage ./vasp/intel

local/pkgs/vasp/gnu-mkl/default.nix

@@ -0,0 +1,52 @@
+{
+  stdenvNoCC, requireFile, writeShellApplication,
+  rsync, mkl, mpi, openmp, gfortran, gcc, fftwMpi, hdf5, wannier90,
+  additionalCommands ? ""
+}:
+let
+  sources = import ../source.nix { inherit requireFile; };
+  include = version: ./makefile.include-${version};
+  vasp = version: stdenvNoCC.mkDerivation rec
+  {
+    pname = "vasp-gnu-mkl";
+    inherit version;
+    src = sources.${version};
+    configurePhase =
+    ''
+      cp ${include version} makefile.include
+      cp ${../constr_cell_relax.F} src/constr_cell_relax.F
+      mkdir -p bin
+    '';
+    enableParallelBuilding = true;
+    makeFlags = "DEPS=1";
+    buildInputs = [ mkl mpi openmp fftwMpi.dev fftwMpi hdf5 hdf5.dev wannier90 ];
+    nativeBuildInputs = [ rsync gfortran gfortran.cc gcc ];
+    FFTW_ROOT = fftwMpi.dev;
+    HDF5_ROOT = hdf5.dev;
+    WANNIER90_ROOT = wannier90;
+    MKLROOT = mkl;
+    installPhase =
+    ''
+      mkdir -p $out/bin
+      for i in std gam ncl; do
+        cp bin/vasp_$i $out/bin/vasp-$i
+      done
+    '';
+  };
+  startScript = version: writeShellApplication
+  {
+    name = "vasp-gnu-${version}";
+    runtimeInputs = [ (vasp version) ];
+    text =
+    ''
+      # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
+      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+        export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+      fi
+
+      ${additionalCommands}
+
+      exec "$@"
+    '';
+  };
+in builtins.mapAttrs (version: _: startScript version) sources

local/pkgs/vasp/gnu-mkl/makefile.include-6.3.1

@@ -0,0 +1,87 @@
+# 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 -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
+
+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       = -O2
+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 getshmem.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     += $(VASP_TARGET_CPU)
+
+# For gcc-10 and higher (comment out for older versions)
+FFLAGS     += -fallow-argument-mismatch
+
+# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
+MKLROOT   ?= /path/to/your/mkl/installation
+LLIBS_MKL  = -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lgomp -lpthread -lm -ldl
+INCS       = -I$(MKLROOT)/include/fftw
+
+# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
+# Comment out the two lines below if you want to use scaLAPACK from MKL instead
+#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
+#LLIBS_MKL  = -L$(SCALAPACK_ROOT)/lib -lscalapack -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
+
+LLIBS      += $(LLIBS_MKL)
+
+# HDF5-support (optional but strongly recommended)
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT  ?= /path/to/your/hdf5/installation
+LLIBS      += -L$(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 (hardly any benefit in combination with MKL's FFTs)
+#CPP_OPTIONS+= -Dsysv
+#FCL        += fftlib.o
+#CXX_FFTLIB  = g++ -fopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
+#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
+#LIBS       += fftlib
+#LLIBS      += -ldl

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

@@ -0,0 +1,88 @@
+# 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 -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
+
+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 getshmem.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     += $(VASP_TARGET_CPU)
+
+# For gcc-10 and higher (comment out for older versions)
+FFLAGS     += -fallow-argument-mismatch
+
+# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
+MKLROOT   ?= /path/to/your/mkl/installation
+LLIBS_MKL  = -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lgomp -lpthread -lm -ldl
+INCS       = -I$(MKLROOT)/include/fftw
+
+# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
+# Comment out the two lines below if you want to use scaLAPACK from MKL instead
+#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
+#LLIBS_MKL  = -L$(SCALAPACK_ROOT)/lib -lscalapack -L$(MKLROOT)/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
+
+LLIBS      += $(LLIBS_MKL)
+
+# HDF5-support (optional but strongly recommended)
+CPP_OPTIONS+= -DVASP_HDF5
+HDF5_ROOT  ?= /path/to/your/hdf5/installation
+LLIBS      += -L$(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

local/pkgs/vasp/gnu/default.nix

@@ -1,5 +1,5 @@
 {
-  stdenvNoCC, requireFile, writeShellApplication, substituteAll,
+  stdenvNoCC, requireFile, writeShellApplication,
   rsync, blas, scalapack, mpi, openmp, gfortran, gcc, fftwMpi, hdf5, wannier90,
   additionalCommands ? ""
 }: