localPackages.vasp-gpu: add vasp-6.3.1

local/pkgs/vasp-gpu/default.nix

@@ -4,9 +4,15 @@
   nvhpc, lmod, mkl, gfortran, rsync, which
 }:
 let
-  env = buildFHSEnv
+  versions =
   {
-    name = "env";
+    # nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
+    "6.3.1" = "1xdr5kjxz6v2li73cbx1ls5b1lnm6z16jaa4fpln7d3arnnr1mgx";
+    "6.4.0" = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
+  };
+  buildEnv = buildFHSEnv
+  {
+    name = "buildEnv";
     targetPkgs = pkgs: with pkgs; [ zlib ];
   };
   buildScript = writeScript "build"
@@ -17,47 +23,47 @@ let
     mkdir -p bin
     make DEPS=1 -j$NIX_BUILD_CORES
   '';
-  include = substituteAll
+  include = version: substituteAll
   {
-    src = ./makefile.include;
+    src = ./makefile.include-${version};
     cudaCapabilities = builtins.concatStringsSep "," (builtins.map
       (cap: "cc${builtins.replaceStrings ["."] [""] cap}")
       cudaCapabilities);
     inherit nvhpcArch;
   };
-  vasp = stdenvNoCC.mkDerivation rec
+  vasp = version: stdenvNoCC.mkDerivation rec
   {
     pname = "vasp";
-    version = "6.4.0";
-    # nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
+    inherit version;
     src = requireFile
     {
       name = "${pname}-${version}";
-      sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
+      sha256 = versions.${version};
       hashMode = "recursive";
       message = "Source file not found.";
     };
-    configurePhase = "cp ${include} makefile.include";
+    configurePhase = "cp ${include version} makefile.include";
     enableParallelBuilding = true;
     buildInputs = [ gfortran mkl rsync which ];
     MKLROOT = "${mkl}";
-    buildPhase = "${env}/bin/env ${buildScript}";
+    buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
     installPhase =
     ''
       mkdir -p $out/bin
       for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
     '';
   };
-  startScript = writeScript "start"
+  startScript = version: writeScript "vasp-gpu-${version}"
   ''
     . ${lmod}/share/lmod/lmod/init/bash
     module use ${nvhpc}/share/nvhpc/modulefiles
     module load nvhpc
     exec $@
   '';
-in buildFHSEnv
-{
-  name = "vasp-gpu";
-  targetPkgs = pkgs: with pkgs; [ zlib vasp ];
-  runScript = startScript;
-}
+  runEnv = version: buildFHSEnv
+  {
+    name = "vasp-gpu-${version}";
+    targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
+    runScript = startScript version;
+  };
+in builtins.mapAttrs (version: _: runEnv version) versions

local/pkgs/vasp-gpu/makefile.include-6.3.1

@@ -0,0 +1,109 @@
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxNV\" \
+              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
+              -DscaLAPACK \
+              -DCACHE_SIZE=4000 \
+              -Davoidalloc \
+              -Dvasp6 \
+              -Duse_bse_te \
+              -Dtbdyn \
+              -Dqd_emulate \
+              -Dfock_dblbuf \
+              -D_OPENMP \
+              -D_OPENACC \
+              -DUSENCCL -DUSENCCLP2P
+
+CPP         = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX)  > $*$(SUFFIX)
+
+# N.B.: you might need to change the cuda-version here
+#       to one that comes with your NVIDIA-HPC SDK
+FC          = mpif90 -acc -gpu=@cudaCapabilities@ -mp
+FCL         = mpif90 -acc -gpu=@cudaCapabilities@ -mp -c++libs
+
+FREE        = -Mfree
+
+FFLAGS      = -Mbackslash -Mlarge_arrays
+
+OFLAG       = -fast
+
+DEBUG       = -Mfree -O0 -traceback
+
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+
+LLIBS       = -cudalib=cublas,cusolver,cufft,nccl -cuda
+
+# Redefine the standard list of O1 and O2 objects
+SOURCE_O1  := pade_fit.o
+SOURCE_O2  := pead.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = $(CPP)
+FC_LIB      = nvfortran
+CC_LIB      = nvc -w
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O1 -Mfixed
+FREE_LIB    = $(FREE)
+
+OBJECTS_LIB = linpack_double.o
+
+# For the parser library
+CXX_PARS    = nvc++ --no_warnings
+
+##
+## 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 ?= -tp=@nvhpcArch@
+FFLAGS     += $(VASP_TARGET_CPU)
+
+# Specify your NV HPC-SDK installation (mandatory)
+#... first try to set it automatically
+NVROOT      =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
+
+# If the above fails, then NVROOT needs to be set manually
+#NVHPC      ?= /opt/nvidia/hpc_sdk
+#NVVERSION   = 21.11
+#NVROOT      = $(NVHPC)/Linux_x86_64/$(NVVERSION)
+
+## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
+#OFLAG_IN   = -fast -Mwarperf
+#SOURCE_IN  := nonlr.o
+
+# Software emulation of quadruple precsion (mandatory)
+QD         ?= $(NVROOT)/compilers/extras/qd
+LLIBS      += -L$(QD)/lib -lqdmod -lqd
+INCS       += -I$(QD)/include/qd
+
+# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
+MKLROOT    ?= /path/to/your/mkl/installation
+LLIBS_MKL   = -Mmkl -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
+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 -Mmkl
+
+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 for the OpenACC GPU port, especially in combination with MKL's FFTs)
+#CPP_OPTIONS+= -Dsysv
+#FCL        += fftlib.o
+#CXX_FFTLIB  = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
+#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
+#LIBS       += fftlib
+#LLIBS      += -ldl

modules/packages/workstation/default.nix

@@ -28,7 +28,8 @@ inputs:
             # text editor
             appflowy notion-app-enhanced joplin-desktop standardnotes logseq
             # math, physics and chemistry
-            mathematica paraview localPackages.vasp localPackages.vasp-gpu jmol # qchem.quantum-espresso
+            mathematica paraview localPackages.vasp localPackages.vasp-gpu."6.4.0" localPackages.vasp-gpu."6.3.1" jmol
+            # qchem.quantum-espresso
             # encryption and password management
             john crunch hashcat
             # container and vm