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octopus: add CPU optimization flags

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Markus Kowalewski 2021-09-16 12:53:47 +02:00
parent f16e0e1a18
commit bd69f3d627
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GPG key ID: 502A248E3FB4FF48
1 changed files with 10 additions and 2 deletions
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12
pkgs/applications/science/chemistry/octopus/default.nix
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@ -1,6 +1,10 @@
{ lib, stdenv, fetchFromGitLab, gfortran, perl, procps
, libyaml, libxc, fftw, blas, lapack, gsl, netcdf, arpack, autoreconfHook
, python3
, enableFma ? stdenv.hostPlatform.fmaSupport
, enableFma4 ? stdenv.hostPlatform.fma4Support
, enableAvx ? stdenv.hostPlatform.avx2Support
, enableAvx512 ? stdenv.hostPlatform.avx512Support
}:
assert (!blas.isILP64) && (!lapack.isILP64);
@ -35,14 +39,18 @@ stdenv.mkDerivation rec {
(python3.withPackages (ps: [ ps.pyyaml ]))
];
configureFlags = [
configureFlags = with lib; [
"--with-yaml-prefix=${libyaml}"
"--with-blas=-lblas"
"--with-lapack=-llapack"
"--with-fftw-prefix=${fftw.dev}"
"--with-gsl-prefix=${gsl}"
"--with-libxc-prefix=${libxc}"
];
"--enable-openmp"
] ++ optional enableFma "--enable-fma3"
++ optional enableFma4 "--enable-fma4"
++ optional enableAvx "--enable-avx"
++ optional enableAvx512 "--enable-avx512";
doCheck = false;
checkTarget = "check-short";