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py-gpaw: Fixing missing numpy include path, adding newer version of p… (#12737)

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* py-gpaw: Fixing missing numpy include path, adding newer version of py-gpaw and fixing a bug with libxc.c in older py-gpaw

* py-gpaw: Fix Python and ASE version dependencies

- GPAW 19.8.1 requires Python 3.x, add dependency on python@3.5:

- GPAW releases are associated with a corresponding ASE release, add
  matching ASE version dependencies.

* py-gpaw: Enable the scalapack variant by default

GPAW installation instructions say scalapack is optional but "highly
recommended". Thus enable it by default.
This commit is contained in:
Simo Tuomisto 2019-09-08 18:46:47 +03:00 committed by Adam J. Stewart
parent 8fd8b54e97
commit 5a21c781f3
2 changed files with 28 additions and 3 deletions
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12
var/spack/repos/builtin/packages/py-gpaw/libxc.patch Normal file
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@ -0,0 +1,12 @@
diff -Naur gpaw-1.3.0.orig/c/xc/libxc.c gpaw-1.3.0/c/xc/libxc.c
--- gpaw-1.3.0.orig/c/xc/libxc.c 2019-09-06 14:59:35.151442058 +0300
+++ gpaw-1.3.0/c/xc/libxc.c 2019-09-06 15:00:46.211440365 +0300
@@ -801,7 +801,7 @@
if (!PyArg_ParseTuple(args, "dOOOOOO",
&c, &n_g, &sigma_g, &lapl_g, &tau_g, &v_g, &vx_g))
return NULL;
- xc_mgga_x_tb09_set_params(self->functional[0], c);
+ xc_func_set_ext_params(self->functional[0], &c);
xc_mgga_vxc(self->functional[0], PyArray_DIM(n_g, 0),
PyArray_DATA(n_g),
PyArray_DATA(sigma_g),

19
var/spack/repos/builtin/packages/py-gpaw/package.py
View File

@ -14,16 +14,19 @@ class PyGpaw(PythonPackage):
homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
url = "https://pypi.io/packages/source/g/gpaw/gpaw-1.3.0.tar.gz"
version('19.8.1', sha256='79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a')
version('1.3.0', '82e8c80e637696248db00b5713cdffd1')
variant('mpi', default=True, description='Build with MPI support')
variant('scalapack', default=False,
variant('scalapack', default=True,
description='Build with ScaLAPACK support')
variant('fftw', default=True, description='Build with FFTW support')
depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
depends_on('python@2.6:')
depends_on('py-ase@3.13.0:', type=('build', 'run'))
depends_on('python@2.6:', type=('build', 'run'), when='@:1.3.0')
depends_on('python@3.5:', type=('build', 'run'), when='@19.8.1:')
depends_on('py-ase@3.13.0:', type=('build', 'run'), when='@1.3.0')
depends_on('py-ase@3.18.0:', type=('build', 'run'), when='@19.8.1')
depends_on('py-numpy +blas +lapack', type=('build', 'run'))
depends_on('py-scipy', type=('build', 'run'))
depends_on('libxc')
@ -33,6 +36,8 @@ class PyGpaw(PythonPackage):
depends_on('fftw~mpi', when='+fftw ~mpi')
depends_on('scalapack', when='+scalapack')
patch('libxc.patch', when='@1.3.0')
def patch(self):
spec = self.spec
# For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html
@ -41,8 +46,16 @@ def patch(self):
blas = spec['blas']
lapack = spec['lapack']
python_include = spec['python'].headers.directories[0]
numpy_include = join_path(
spec['py-numpy'].prefix,
spec['python'].package.site_packages_dir,
'numpy', 'core', 'include')
libs = blas.libs + lapack.libs + libxc.libs
include_dirs = [
python_include,
numpy_include,
blas.prefix.include,
lapack.prefix.include,
libxc.prefix.include