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{
buildPythonPackage,
lib,
fetchFromGitLab,
writeTextFile,
fetchurl,
blas,
lapack,
mpi,
fftw,
scalapack,
libxc,
libvdwxc,
which,
ase,
numpy,
scipy,
pyyaml,
inetutils,
}:
assert lib.asserts.assertMsg (!blas.isILP64) "A 32 bit integer implementation of BLAS is required.";
assert lib.asserts.assertMsg (
!lapack.isILP64
) "A 32 bit integer implementation of LAPACK is required.";
let
gpawConfig = writeTextFile {
name = "siteconfig.py";
text = ''
# Compiler
compiler = 'gcc'
mpicompiler = '${lib.getDev mpi}/bin/mpicc'
mpilinker = '${lib.getDev mpi}/bin/mpicc'
# BLAS
libraries += ['blas']
library_dirs += ['${blas}/lib']
# FFTW
fftw = True
if fftw:
libraries += ['fftw3']
scalapack = True
if scalapack:
libraries += ['scalapack']
# LibXC
libxc = True
if libxc:
xc = '${libxc}/'
include_dirs += [xc + 'include']
library_dirs += [xc + 'lib/']
extra_link_args += ['-Wl,-rpath={xc}/lib'.format(xc=xc)]
if 'xc' not in libraries:
libraries.append('xc')
# LibVDWXC
libvdwxc = True
if libvdwxc:
vdwxc = '${libvdwxc}/'
extra_link_args += ['-Wl,-rpath=%s/lib' % vdwxc]
library_dirs += ['%s/lib' % vdwxc]
include_dirs += ['%s/include' % vdwxc]
libraries += ['vdwxc']
'';
};
setupVersion = "0.9.20000";
pawDataSets = fetchurl {
url = "https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${setupVersion}.tar.gz";
sha256 = "07yldxnn38gky39fxyv3rfzag9p4lb0xfpzn15wy2h9aw4mnhwbc";
};
in
buildPythonPackage rec {
pname = "gpaw";
version = "24.1.0";
format = "setuptools";
src = fetchFromGitLab {
owner = "gpaw";
repo = pname;
rev = version;
hash = "sha256-8eX50F124R46dGN2rJS/dDvPeDmEm7XpVyTiOAjMKyI=";
};
# `inetutils` is required because importing `gpaw`, as part of
# pythonImportsCheck, tries to execute its binary, which in turn tries to
# execute `rsh` as a side-effect.
nativeBuildInputs = [
which
inetutils
];
buildInputs = [
blas
scalapack
libxc
libvdwxc
fftw
];
propagatedBuildInputs = [
ase
scipy
numpy
(lib.getBin mpi)
pyyaml
];
patches = [ ./SetupPath.patch ];
postPatch = ''
substituteInPlace gpaw/__init__.py \
--subst-var-by gpawSetupPath "$out/share/gpaw/gpaw-setups-${setupVersion}"
'';
preConfigure = ''
unset CC
cp ${gpawConfig} siteconfig.py
'';
postInstall = ''
currDir=$(pwd)
mkdir -p $out/share/gpaw && cd $out/share/gpaw
cp ${pawDataSets} gpaw-setups.tar.gz
tar -xvf $out/share/gpaw/gpaw-setups.tar.gz
rm gpaw-setups.tar.gz
cd $currDir
'';
doCheck = false; # Requires MPI runtime to work in the sandbox
pythonImportsCheck = [ "gpaw" ];
passthru = {
inherit mpi;
};
meta = with lib; {
description = "Density functional theory and beyond within the projector-augmented wave method";
homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html";
license = licenses.gpl3Only;
platforms = platforms.unix;
maintainers = [ maintainers.sheepforce ];
};
}
|
