6dba41fbcb
Use the attribute mpi to provide a system wide default MPI
implementation. The default is openmpi (as before).
This now allows for overriding the MPI implentation by using
the overlay mechanism. Build all packages with mpich instead
of the default openmpi can now be achived like this:
self: super:
{
mpi = super.mpich;
}
All derivations that have been using "mpi ? null" to provide optional
building with MPI have been change in the following way to allow for
optional builds with MPI:
{ ...
, mpi
, useMpi ? false
}
71 lines
2.0 KiB
Nix
71 lines
2.0 KiB
Nix
{ lib, stdenv, fetchurl
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, gfortran, blas, lapack, scalapack
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, useMpi ? false
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, mpi
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}:
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stdenv.mkDerivation {
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version = "4.1-b3";
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pname = "siesta";
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src = fetchurl {
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url = "https://launchpad.net/siesta/4.1/4.1-b3/+download/siesta-4.1-b3.tar.gz";
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sha256 = "1450jsxj5aifa0b5fcg7mxxq242fvqnp4zxpgzgbkdp99vrp06gm";
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};
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passthru = {
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inherit mpi;
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};
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buildInputs = [ blas lapack gfortran ]
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++ lib.optionals useMpi [ mpi scalapack ];
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enableParallelBuilding = true;
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# Must do manualy becuase siesta does not do the regular
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# ./configure; make; make install
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configurePhase = ''
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cd Obj
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sh ../Src/obj_setup.sh
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cp gfortran.make arch.make
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'';
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preBuild = if useMpi then ''
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makeFlagsArray=(
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CC="mpicc" FC="mpifort"
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FPPFLAGS="-DMPI" MPI_INTERFACE="libmpi_f90.a" MPI_INCLUDE="."
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COMP_LIBS="" LIBS="-lblas -llapack -lscalapack"
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);
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'' else ''
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makeFlagsArray=(
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COMP_LIBS="" LIBS="-lblas -llapack"
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);
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'';
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installPhase = ''
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mkdir -p $out/bin
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cp -a siesta $out/bin
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'';
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meta = with lib; {
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description = "A first-principles materials simulation code using DFT";
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longDescription = ''
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SIESTA is both a method and its computer program
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implementation, to perform efficient electronic structure
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calculations and ab initio molecular dynamics simulations of
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molecules and solids. SIESTA's efficiency stems from the use
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of strictly localized basis sets and from the implementation
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of linear-scaling algorithms which can be applied to suitable
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systems. A very important feature of the code is that its
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accuracy and cost can be tuned in a wide range, from quick
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exploratory calculations to highly accurate simulations
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matching the quality of other approaches, such as plane-wave
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and all-electron methods.
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'';
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homepage = "https://www.quantum-espresso.org/";
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license = licenses.gpl2;
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platforms = [ "x86_64-linux" ];
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maintainers = [ maintainers.costrouc ];
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};
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}
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