[gpaw-users] New stable release: 1.1

[Varadharajan Srinivasan]

Hi Jens,

Thank you for the update. I upgraded it on my Mac (El Capitan) using
home-brew and added the new setup files.
On running the gpaw info I realised that it wasn't installed with scalapack
and fftw although I have already installed both using home-brew. Below is
the info output.

gpaw-python $(which gpaw) info
python-2.7.11   /usr/local/bin/gpaw-python
gpaw-1.1.0
 /usr/local/opt/python/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/gpaw/
ase-3.11.0b1    /Users/vardha/SWARE/ase/ase/
numpy-1.11.0
 /usr/local/opt/python/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/numpy/
scipy-0.17.0
 /usr/local/opt/python/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/scipy/
_gpaw           built-in
parallel        /usr/local/bin/gpaw-python
FFTW            no
scalapack       no
libvdwxc        no
PAW-datasets    1: /usr/local/share/gpaw-setups/gpaw-setups-0.9.20000
                2: /usr/local/share/gpaw-setups
                3: /usr/share/gpaw-setups

I also tried a custom installation of the trunk version using python
setup.py install but got a bunch of errors with "Undefined reference".
Please find attached the log file for the errors during the build. The
configuration I used was

Current configuration
libraries ['xc', 'scalapack', 'openblas']
library_dirs ['/usr/local/opt/openblas/lib', '/usr/local/lib']
include_dirs ['/usr/local/lib/python2.7/site-packages/numpy/core/include']
define_macros [('NPY_NO_DEPRECATED_API', 7), ('GPAW_NO_UNDERSCORE_CBLACS',
'1'), ('GPAW_NO_UNDERSCORE_CSCALAPACK', '1'), ('GPAW_WITH_SL', '1')]
extra_link_args []
extra_compile_args ['-Wall', '-std=c99']
runtime_library_dirs []
extra_objects []

Parallel configuration
mpicompiler mpicc
mpi_libraries []
mpi_library_dirs []
mpi_include_dirs []
mpi_define_macros []
mpi_runtime_library_dirs []

Any help would be really appreciated.

Thanks,
Vardha.



On Wed, Jun 22, 2016 at 1:28 PM, Jens Jørgen Mortensen <
gpaw-users at listserv.fysik.dtu.dk> wrote:

> Hi!
>
> There is a new stable GPAW release: 1.1.0.  You can clone it from
> https://gitlab.com/gpaw/gpaw.git, pip install it from PyPI or download a
> tar-file from PyPI.  More details here:
>
>     https://wiki.fysik.dtu.dk/gpaw/install.html
>
> You will need to update your ASE to version 3.11.0 or later.
>
> *This release fixes a bug in the recently added spin-orbit module*.
>
> Other news since 1.0:
>
> The default Davidson eigensolver can now parallelize over bands.
>
> Jellium calculations can now be done in plane-wave mode and there is a new
> *background_charge* keyword.
>
> New band structure unfolding tool.
>
> The get_pseudo_wave_function() method has a new keyword:  Use
> periodic=True to get the periodic part of the wave function.
>
> New tool for interpolating the pseudo wave functions to a fine real-space
> grids and for adding PAW-corrections in order to obtain all-electron wave
> functions.
>
> New and improved dataset pages.  Now shows convergence of absolute and
> relative energies with respect to plane-wave cut-off.
>
> New Wannier90 interface.
>
> Updated MacOSX installation guide for homebrew users.
>
> There is a new PAW-dataset file available: gpaw-setup-0.9.20000.tar.gz.
> It's identical to the previous one except for one new data-file which is
> needed for doing vdW-DF calculations with Python 3.
>
> See the release notes for more details:
>
>     https://wiki.fysik.dtu.dk/gpaw/releasenotes.html
>
> Thanks a lot to everyone who contributed to this release.
>
> Please update and let us know if you encounter any problems.
>
> Jens Jørgen
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
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