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{ lib, stdenv
, gfortran, blas, lapack, scalapack
, useMpi ? false
, mpi
, fetchFromGitLab
}:
stdenv.mkDerivation rec {
version = "4.1.5";
pname = "siesta";
src = fetchFromGitLab {
owner = "siesta-project";
repo = "siesta";
rev = "v${version}";
sha256 = "0lz8rfl5xwdj17zn7a30ipi7cgjwqki21a7wg9rdg7iwx27bpnmg";
};
postPatch = ''
substituteInPlace Src/siesta_init.F --replace '/bin/rm' 'rm'
'';
passthru = {
inherit mpi;
};
nativeBuildInputs = [ gfortran ];
buildInputs = [ blas lapack ]
++ lib.optionals useMpi [ mpi scalapack ];
enableParallelBuilding = false; # Started making trouble with gcc-11
# Must do manually because siesta does not do the regular
# ./configure; make; make install
configurePhase = ''
cd Obj
sh ../Src/obj_setup.sh
cp gfortran.make arch.make
'';
preBuild = ''
# See https://gitlab.com/siesta-project/siesta/-/commit/a10bf1628e7141ba263841889c3503c263de1582
# This may be fixed in the next release.
makeFlagsArray=(
FFLAGS="-fallow-argument-mismatch"
)
'' + (if useMpi then ''
makeFlagsArray+=(
CC="mpicc" FC="mpifort"
FPPFLAGS="-DMPI" MPI_INTERFACE="libmpi_f90.a" MPI_INCLUDE="."
COMP_LIBS="" LIBS="-lblas -llapack -lscalapack"
);
'' else ''
makeFlagsArray+=(
COMP_LIBS="" LIBS="-lblas -llapack"
);
'');
installPhase = ''
mkdir -p $out/bin
cp -a siesta $out/bin
'';
meta = with lib; {
description = "A first-principles materials simulation code using DFT";
mainProgram = "siesta";
longDescription = ''
SIESTA is both a method and its computer program
implementation, to perform efficient electronic structure
calculations and ab initio molecular dynamics simulations of
molecules and solids. SIESTA's efficiency stems from the use
of strictly localized basis sets and from the implementation
of linear-scaling algorithms which can be applied to suitable
systems. A very important feature of the code is that its
accuracy and cost can be tuned in a wide range, from quick
exploratory calculations to highly accurate simulations
matching the quality of other approaches, such as plane-wave
and all-electron methods.
'';
homepage = "https://siesta-project.org/siesta/";
license = licenses.gpl2;
platforms = [ "x86_64-linux" ];
maintainers = [ maintainers.costrouc ];
};
}
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