2021-01-15 22:18:51 +00:00
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{ lib, stdenv, fetchurl
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2020-04-24 23:36:52 +00:00
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, gfortran, blas, lapack
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, mpi ? null, scalapack
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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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++ (stdenv.lib.optionals (mpi != null) [ 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 (mpi != null) 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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2021-01-15 22:18:51 +00:00
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meta = with lib; {
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2020-04-24 23:36:52 +00:00
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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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