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File elk.changes of Package elk

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Mon Oct 23 11:41:04 UTC 2023 - Nicolas Morey <nicolas.morey@suse.com>

- Drop support for obsolete openmpi[123]

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Mon Jan 16 18:07:25 UTC 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.

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Tue Dec 20 07:46:02 UTC 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.

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Wed Dec 14 06:29:26 UTC 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.

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Fri Dec  9 11:14:11 UTC 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  * Makefile_src.patch.bz2: outdated and not needed any more.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.

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Fri May 11 05:18:00 UTC 2012 - scorot@free.fr

- remove conditional BuildRequires for blas and lapack since
  recent lapack now build correctly for all suse version

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Sat Apr 14 03:08:11 UTC 2012 - badshah400@gmail.com

- Update BuildRequires in keeping with lapack package changes

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