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| Name: elk-utils | Distribution: openSUSE:Factory:zSystems |
| Version: 8.7.2 | Vendor: openSUSE |
| Release: 2.3 | Build date: Mon Oct 23 13:41:04 2023 |
| Group: Unspecified | Build host: reproducible |
| Size: 14114 | Source RPM: elk-8.7.2-2.3.src.rpm |
| Packager: https://bugs.opensuse.org | |
| Url: https://elk.sourceforge.net | |
| Summary: Utilities used to analyse results from elk | |
This package provides utilities useful for analysis elk outputs.
GPL-3.0-or-later
* Mon Oct 23 2023 Nicolas Morey <nicolas.morey@suse.com>
- Drop support for obsolete openmpi[123]
* Mon Jan 16 2023 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 8.7.2:
* Fixed problem of writing TDDFT density of states with
wrtdsk=.false.
* Fixed problem of restarting from TDDFT backup files.
* Removed an OpenMP regression which cause substantial slow-down
of TDDFT.
* Added more documentation.
* Minor optimisations and bug fixes.
* Tue Dec 20 2022 Atri Bhattacharya <badshah400@gmail.com>
- Adjust wannier90-devel dependencies so as to build against its
correct openmpi flavour and avoid degeneracy between its multiple
openmpi flavours when installing.
- Add rpmlintrc file to suppress false positives that cannot be
fixed/worked around:
* openmpi-libs Requires: necessary for multiple openmpi flavours.
* Requires: wannier90-devel (or its appropriate openmpi flavour
in keeping with the first entry of this changeset.
* Wed Dec 14 2022 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 8.6.7:
* Added dynamical Born effective charges (dynBEC).
* Included a dynBEC example of hexagonal boron nitride.
* Fixed a problem with spin-unpolarised DFT+U calculations.
* Updated to Libxc version 6.
* Changed to single-precision orbitals in many routines.
* Removed the bundled BLAS/LAPACK and FFTPACK libraries.
- Adapt configuration of make.inc to conform to new version.
- Run tests as part of %check.
* Fri Dec 09 2022 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 8.5.10:
* Improved OpenMP parallelism.
* Added variables to VARIABLES.OUT which are written on
completion of geometry optimisation, for example 'engytot
(geomopt)'.
* Adjusted several default parameters.
- Drop sources/patches that are no longer used:
* make.inc.bz2: make.inc is now generated in specfile
* usefftw3.patch.bz2: upstream make.defs takes care of this
* Makefile_src.patch.bz2: outdated and not needed any more.
- Switch to multibuild for multiple openmpi flavours, plus non-
mpi flavour, common data, utilities, etc.
- New BuildRequires: pkgconfig(libxc), pkgconfig(wannier).
- Numerous specfile cleanups.
* Fri May 11 2012 scorot@free.fr
- remove conditional BuildRequires for blas and lapack since
recent lapack now build correctly for all suse version
* Sat Apr 14 2012 badshah400@gmail.com
- Update BuildRequires in keeping with lapack package changes
/usr/bin/elk-bands /usr/bin/elk-blocks2columns /usr/bin/elk-optics /usr/bin/wien2k-elk
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