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gpaw: use passthru fftw from libvdwxc gpaw: fixes
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,18 @@ | ||
diff --git a/gpaw/__init__.py b/gpaw/__init__.py | ||
index b5c029e13..518c16b13 100644 | ||
--- a/gpaw/__init__.py | ||
+++ b/gpaw/__init__.py | ||
@@ -201,12 +201,7 @@ def initialize_data_paths(): | ||
try: | ||
setup_paths[:0] = os.environ['GPAW_SETUP_PATH'].split(os.pathsep) | ||
except KeyError: | ||
- if len(setup_paths) == 0: | ||
- if os.pathsep == ';': | ||
- setup_paths[:] = [r'C:\gpaw-setups'] | ||
- else: | ||
- setup_paths[:] = ['/usr/local/share/gpaw-setups', | ||
- '/usr/share/gpaw-setups'] | ||
+ setup_paths[:0] = ["@gpawSetupPath@"] | ||
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read_rc_file() |
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@@ -0,0 +1,123 @@ | ||
{ buildPythonPackage | ||
, lib | ||
, fetchFromGitLab | ||
, writeTextFile | ||
, fetchurl | ||
, blas | ||
, lapack | ||
, mpi | ||
, scalapack | ||
, libxc | ||
, libvdwxc | ||
, which | ||
, ase | ||
, numpy | ||
, scipy | ||
}: | ||
|
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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."; | ||
|
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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 = '${libvdwxc}/' | ||
extra_link_args += ['-Wl,-rpath=%s/lib' % vdwxc] | ||
library_dirs += ['%s/lib' % vdwxc] | ||
include_dirs += ['%s/include' % vdwxc] | ||
libraries += ['vdwxc'] | ||
''; | ||
}; | ||
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setupVersion = "0.9.20000"; | ||
pawDataSets = fetchurl { | ||
url = "https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${setupVersion}.tar.gz"; | ||
sha256 = "07yldxnn38gky39fxyv3rfzag9p4lb0xfpzn15wy2h9aw4mnhwbc"; | ||
}; | ||
|
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in buildPythonPackage rec { | ||
pname = "gpaw"; | ||
version = "22.8.0"; | ||
|
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src = fetchFromGitLab { | ||
owner = "gpaw"; | ||
repo = pname; | ||
rev = version; | ||
hash = "sha256-Kgf8yuGua7mcGP+jVVmbE8JCsbrfzewRTRt3ihq9YX4="; | ||
}; | ||
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nativeBuildInputs = [ which ]; | ||
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buildInputs = [ blas scalapack libxc libvdwxc ]; | ||
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propagatedBuildInputs = [ ase scipy numpy mpi ]; | ||
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patches = [ ./SetupPath.patch ]; | ||
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postPatch = '' | ||
substituteInPlace gpaw/__init__.py \ | ||
--subst-var-by gpawSetupPath "$out/share/gpaw/gpaw-setups-${setupVersion}" | ||
''; | ||
|
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preConfigure = '' | ||
unset CC | ||
cp ${gpawConfig} siteconfig.py | ||
''; | ||
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postInstall = '' | ||
currDir=$(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 | ||
''; | ||
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doCheck = false; # Requires MPI runtime to work in the sandbox | ||
pythonImportsCheckHook = [ "gpaw" ]; | ||
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passthru = { inherit mpi; }; | ||
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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 ]; | ||
}; | ||
} |
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