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108 lines
2.5 KiB
Nix
108 lines
2.5 KiB
Nix
{
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lib,
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stdenv,
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gfortran,
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blas,
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lapack,
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scalapack,
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useMpi ? false,
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mpi,
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fetchFromGitLab,
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cmake,
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pkg-config,
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readline,
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ninja,
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elpa,
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}:
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stdenv.mkDerivation (finalAttrs: {
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pname = "siesta";
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version = "5.2.2";
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src = fetchFromGitLab {
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owner = "siesta-project";
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repo = "siesta";
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tag = finalAttrs.version;
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hash = "sha256-pud8RlJAT+0TwyPRsbf5D/8FfLjZvPYPf84Xb7UH6os=";
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fetchSubmodules = true;
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};
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passthru = {
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inherit mpi;
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};
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nativeBuildInputs = [
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ninja
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gfortran
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cmake
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pkg-config
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];
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buildInputs = [
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blas
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lapack
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readline
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elpa
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]
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++ lib.optionals useMpi [
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mpi
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scalapack
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];
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NIX_LDFLAGS = "-lm";
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cmakeFlags = [
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"-DCMAKE_POLICY_VERSION_MINIMUM=3.5"
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"-DCMAKE_INSTALL_INCLUDEDIR=include"
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"-DCMAKE_INSTALL_LIBDIR=lib"
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];
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enableParallelBuilding = false; # Started making trouble with gcc-11
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preBuild = ''
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# See https://gitlab.com/siesta-project/siesta/-/commit/a10bf1628e7141ba263841889c3503c263de1582
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# This may be fixed in the next release.
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makeFlagsArray=(
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FFLAGS="-fallow-argument-mismatch"
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)
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''
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+ (
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if useMpi then
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''
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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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''
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else
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''
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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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);
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meta = {
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description = "First-principles materials simulation code using DFT";
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mainProgram = "siesta";
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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://siesta-project.org/siesta/";
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license = lib.licenses.gpl2;
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platforms = [ "x86_64-linux" ];
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maintainers = [ lib.maintainers.costrouc ];
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};
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})
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