octopus: 13.0 -> 14.0, switch to cmake

This commit is contained in:
Markus Kowalewski 2024-03-29 13:39:18 +01:00
parent 46149042db
commit 927d6ca7e4

View file

@ -1,6 +1,9 @@
{ lib
, stdenv
, fetchFromGitLab
, cmake
, pkg-config
, ninja
, gfortran
, which
, perl
@ -14,15 +17,12 @@
, gsl
, netcdf
, arpack
, autoreconfHook
, spglib
, metis
, scalapack
, mpi
, enableMpi ? true
, python3
, enableFma ? stdenv.hostPlatform.fmaSupport
, enableFma4 ? stdenv.hostPlatform.fma4Support
, enableAvx ? stdenv.hostPlatform.avx2Support
, enableAvx512 ? stdenv.hostPlatform.avx512Support
}:
assert (!blas.isILP64) && (!lapack.isILP64);
@ -30,21 +30,23 @@ assert (blas.isILP64 == arpack.isILP64);
stdenv.mkDerivation rec {
pname = "octopus";
version = "13.0";
version = "14.0";
src = fetchFromGitLab {
owner = "octopus-code";
repo = "octopus";
rev = version;
sha256 = "sha256-CZ+Qmv6aBQ6w11mLvTP6QAJzaGs+vmmXuNGnSyAqVDU=";
sha256 = "sha256-wQ2I+10ZHLKamW3j6AUtq2KZVm6d29+JxYgwvBKz9DU=";
};
nativeBuildInputs = [
which
perl
procps
autoreconfHook
cmake
gfortran
pkg-config
ninja
];
buildInputs = [
@ -57,34 +59,20 @@ stdenv.mkDerivation rec {
netcdf
arpack
libvdwxc
spglib
metis
(python3.withPackages (ps: [ ps.pyyaml ]))
] ++ lib.optional enableMpi scalapack;
propagatedBuildInputs = lib.optional enableMpi mpi;
propagatedUserEnvPkgs = lib.optional enableMpi mpi;
configureFlags = with lib; [
"--with-yaml-prefix=${lib.getDev libyaml}"
"--with-blas=-lblas"
"--with-lapack=-llapack"
"--with-fftw-prefix=${lib.getDev fftw}"
"--with-gsl-prefix=${lib.getDev gsl}"
"--with-libxc-prefix=${lib.getDev libxc}"
"--with-libvdwxc"
"--enable-openmp"
]
++ optional enableFma "--enable-fma3"
++ optional enableFma4 "--enable-fma4"
++ optional enableAvx "--enable-avx"
++ optional enableAvx512 "--enable-avx512"
++ optionals enableMpi [
"--enable-mpi"
"--with-scalapack=-lscalapack"
"CC=mpicc"
"FC=mpif90"
cmakeFlags = [
(lib.cmakeBool "OCTOPUS_MPI" enableMpi)
(lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)
(lib.cmakeBool "OCTOPUS_OpenMP" true)
];
nativeCheckInputs = lib.optional.enableMpi mpi;
doCheck = false;
checkTarget = "check-short";