46 lines
1.2 KiB
Nix
46 lines
1.2 KiB
Nix
{ lib, stdenv, fetchurl, blas, lapack } :
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stdenv.mkDerivation rec {
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pname = "ergoscf";
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version = "3.8";
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src = fetchurl {
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url = "http://www.ergoscf.org/source/tarfiles/ergo-${version}.tar.gz";
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sha256 = "1s50k2gfs3y6r5kddifn4p0wmj0yk85wm5vf9v3swm1c0h43riix";
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};
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buildInputs = [ blas lapack ];
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patches = [ ./math-constants.patch ];
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postPatch = ''
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patchShebangs ./test
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'';
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configureFlags = [
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"--enable-linalgebra-templates"
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"--enable-performance"
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] ++ lib.optional stdenv.isx86_64 "--enable-sse-intrinsics";
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LDFLAGS = "-lblas -llapack";
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enableParallelBuilding = true;
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OMP_NUM_THREADS = 2; # required for check phase
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# With "fortify3", there are test failures, such as:
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# Testing cnof CAMB3LYP/6-31G using FMM
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# *** buffer overflow detected ***: terminated
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# ./test_fmm_camb3lyp.sh: line 81: 1061289 Aborted (core dumped) ./ergo <<EOINPUT > /dev/null
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hardeningDisable = [ "fortify3" ];
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doCheck = true;
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meta = with lib; {
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description = "Quantum chemistry program for large-scale self-consistent field calculations";
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homepage = "http://www.ergoscf.org";
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license = licenses.gpl3Plus;
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maintainers = [ maintainers.markuskowa ];
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platforms = platforms.linux;
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};
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}
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