129 lines
3 KiB
Nix
129 lines
3 KiB
Nix
{ buildPythonPackage
|
|
, lib
|
|
, fetchFromGitLab
|
|
, writeTextFile
|
|
, fetchurl
|
|
, blas
|
|
, lapack
|
|
, mpi
|
|
, 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 = '${mpi}/bin/mpicc'
|
|
mpilinker = '${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 = "23.9.1";
|
|
format = "setuptools";
|
|
|
|
src = fetchFromGitLab {
|
|
owner = "gpaw";
|
|
repo = pname;
|
|
rev = version;
|
|
hash = "sha256-9nnK4ksTFATO6HexnxfMiih/yoY/noyJZXZOaDG/2kc=";
|
|
};
|
|
|
|
# `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 ];
|
|
|
|
propagatedBuildInputs = [ ase scipy numpy 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 ];
|
|
};
|
|
}
|