Egbert Eich
e4569a7d83
- Drop support for obsolete openmpi[123] OBS-URL: https://build.opensuse.org/request/show/1119618 OBS-URL: https://build.opensuse.org/package/show/science/elk?expand=0&rev=9
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3.0 KiB
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72 lines
3.0 KiB
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Mon Oct 23 11:41:04 UTC 2023 - Nicolas Morey <nicolas.morey@suse.com>
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- Drop support for obsolete openmpi[123]
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Mon Jan 16 18:07:25 UTC 2023 - Atri Bhattacharya <badshah400@gmail.com>
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- Update to version 8.7.2:
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* Fixed problem of writing TDDFT density of states with
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wrtdsk=.false.
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* Fixed problem of restarting from TDDFT backup files.
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* Removed an OpenMP regression which cause substantial slow-down
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of TDDFT.
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* Added more documentation.
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* Minor optimisations and bug fixes.
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Tue Dec 20 07:46:02 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com>
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- Adjust wannier90-devel dependencies so as to build against its
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correct openmpi flavour and avoid degeneracy between its multiple
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openmpi flavours when installing.
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- Add rpmlintrc file to suppress false positives that cannot be
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fixed/worked around:
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* openmpi-libs Requires: necessary for multiple openmpi flavours.
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* Requires: wannier90-devel (or its appropriate openmpi flavour
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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>
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- Update to version 8.6.7:
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* Added dynamical Born effective charges (dynBEC).
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* Included a dynBEC example of hexagonal boron nitride.
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* Fixed a problem with spin-unpolarised DFT+U calculations.
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* Updated to Libxc version 6.
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* Changed to single-precision orbitals in many routines.
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* Removed the bundled BLAS/LAPACK and FFTPACK libraries.
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- Adapt configuration of make.inc to conform to new version.
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- Run tests as part of %check.
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Fri Dec 9 11:14:11 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com>
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- Update to version 8.5.10:
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* Improved OpenMP parallelism.
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* Added variables to VARIABLES.OUT which are written on
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completion of geometry optimisation, for example 'engytot
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(geomopt)'.
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* Adjusted several default parameters.
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- Drop sources/patches that are no longer used:
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* make.inc.bz2: make.inc is now generated in specfile
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* usefftw3.patch.bz2: upstream make.defs takes care of this
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* Makefile_src.patch.bz2: outdated and not needed any more.
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- Switch to multibuild for multiple openmpi flavours, plus non-
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mpi flavour, common data, utilities, etc.
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- New BuildRequires: pkgconfig(libxc), pkgconfig(wannier).
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- Numerous specfile cleanups.
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Fri May 11 05:18:00 UTC 2012 - scorot@free.fr
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- remove conditional BuildRequires for blas and lapack since
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recent lapack now build correctly for all suse version
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Sat Apr 14 03:08:11 UTC 2012 - badshah400@gmail.com
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- Update BuildRequires in keeping with lapack package changes
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