66 lines
1.7 KiB
Nix
66 lines
1.7 KiB
Nix
# The following optional dependencies are not currently available
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#
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# pfft, pnfft, etdf_io, berkeleygw, sparskit, blacs elpa, parpack,
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# feast, libfm (think this is actually scafacos) poke, parmetis
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# (requires metis)
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#
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# The following optional dependencies are not suitable for given reason
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#
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# nlopt (only provides libnlopt_cxx which requires c++ compiler for linking)
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#
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{ stdenv, fetchFromGitLab, autoreconfHook, gfortran, perl
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, openmpi, libxc3, blas, liblapack, gsl, fftw, netcdffortran, arpack, libyaml }:
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let
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common = version: sha256: stdenv.mkDerivation rec {
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inherit version;
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name = "octopus-${version}";
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src = fetchFromGitLab {
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owner = "octopus-code";
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repo = "octopus";
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rev = version;
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inherit sha256;
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};
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buildInputs = [
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autoreconfHook
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gfortran
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perl
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openmpi
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libxc3
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blas
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liblapack
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gsl
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fftw
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netcdffortran
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arpack
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libyaml
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];
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# Extend netcdf library combo test to include just -lnetcdff
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postPatch = ''
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patchShebangs build
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sed -i -e 's/in "" -lnetcdf "-lnetcdff -lnetcdf";/in "" -lnetcdf "-lnetcdff -lnetcdf" -lnetcdff;/' m4/netcdf.m4
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'';
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configureFlags = [
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"--enable-mpi"
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"--with-libxc-prefix=${libxc3}"
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"--with-fftw-prefix=${fftw.dev}"
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"--with-netcdf-prefix=${netcdffortran}"
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];
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meta = with stdenv.lib; {
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homepage = http://octopus-code.org/wiki/Main_Page;
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description = "Octopus is a scientific program aimed at the ab initio virtual experimentation.";
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platforms = platforms.all;
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license = licenses.gpl2;
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};
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};
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in {
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octopus72 = common "7.2" "04r826vj7sps3pnwkn8axh4jkiqwddy96lbr3ly4x6ph9c9xmvrq";
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}
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