File quantum-espresso.changes of Package quantum-espresso
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Mon Oct 23 12:06:05 UTC 2023 - Nicolas Morey <nicolas.morey@suse.com>
- Drop support for obsolete openmpi[123]
- Prepare support for openmpi5
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Thu Sep 1 10:03:54 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com>
- Add quantum-espresso-rpmlintrc file to disable false positives
about executable stacks in binaries.
- Parallel make leads to race issues causing build failures;
enforce -j1 when running %make_build.
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Sun Nov 21 13:31:34 UTC 2021 - Atri Bhattacharya <badshah400@gmail.com>
- Update to version 6.8:
* See release notes here:
<https://gitlab.com/QEF/q-e/-/tags/qe-6.8>.
- Drop backports-6.4.1.git-diff: incorporated upstream.
- Add quantum-espresso-devxlib-no-download.patch: Patch to avoid
downloading devxlib from the web; we supply it as an additional
source instead.
- Add devxlib as an additional source and copy it to dir where
quantum-espresso build expects.
- Add openmpi4 as multibuild flavor.
- Drop mvapich2 multibuild flavor, not well supported and builds
fail.
- Hack-ish work-arounds to prevent build failures all around
(locally checked that tests work; but they need further
downloads and hacks, and is best avoided within the build system
itself):
* Turn off errors on return-type warnings in %optflags.
* Allow compilation to proceed despite minor rank mis-matches by
passing -fallow-argument-mismatch as an additional flag to
fortran compiler (for GCC >= 10 only).
* Explicitly pass blas, lapack, and fftw3 library flags to
configure; otherwise the build tried to build each of these
internally; for fftw3 use parallel or serial library depending
on mulbuild flavor.
- Link against scalapack for parallel build flavors.
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Mon Feb 10 00:17:26 UTC 2020 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
- Add missing Provides/Obsoletes for renamed openmpi1 package.
- Avoid overriding ExclusiveArch for disabled flavors.
- Cleanup spec file, use same patterns as other MPI packages.
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Wed Jan 29 11:48:03 UTC 2020 - Atri Bhattacharya <badshah400@gmail.com>
- Remove duplicated definitions.
- Remove bogus undefines of suffix and mpi_flavor for "serial"
flavour. The former causes builds to fail for openSUSE >= 1550
using rpm >= 4.15.
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Thu Nov 7 14:50:51 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
- Use multibuild to build different mpi (mvapich2, openmpi1,
openmpi2, and openmpi3) and serial versions.
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Thu Nov 7 00:52:39 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
- Add backports-6.4.1.git-diff: Backported fixes for version
6.4.1 from upstream:
* Bug in spin-polarized meta-GGA
* Unphysical fractional translations (tau/n with n/=2,3,4,6)
were not explicitly discarded, thus leading in unfortunate
cases to strange values for FFT factors and grids. Also: if
"nosym" is true, inversion symmetry flag (invsym) and info on
FFT factors (fft_fact) must also be reset
* PPACF wasn't working any longer in v.6.4 and 6.4.1 for nspin=2
and for hybrid functionals
* option "write_unkg" of pw2wannier90.f90 wasn't working as
expected
* Input parameters (for restarting DFPT+U calculations)
read_dns_bare and d2ns_type were missing in the PH input
namelist, and moreover they were not broadcasted.
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Thu Nov 7 00:48:21 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
- Update to version 6.4.1:
* A warning is issued if the lattice parameter seems to be a
conversion factor instead of a true lattice parameter.
* A warning is issued if ibrav=0 is used for systems having
symmetry.
* [HP] the code was not working correctly when fractional
translations were present
* [HP] there was a bug in the case when either there is only one
k point, or when k pools are used and some of the pools have
only one k point.
* Restart of ph.x with 2D boundary conditions has been fixed
(see gitlab issue #102 (closed))
* XML file correctly written if tetrahedra are used (see gitlab
issue #103 (closed))
- Major changes since last packaged version including backward
incomaptible changes: See
* https://gitlab.com/QEF/q-e/-/tags/qe-6.0.0
* https://gitlab.com/QEF/q-e/-/tags/qe-6.1.0
* https://gitlab.com/QEF/q-e/-/tags/qe-6.2.0
* https://gitlab.com/QEF/q-e/wikis/Releases/Quantum-Espresso-6.3-Release-Notes
* https://gitlab.com/QEF/q-e/wikis/Releases/Quantum-Espresso-6.4-Release-Notes
- Drop patches no longer compatible or needed with updated
version:
* quantum_espresso_do_not_set_xlf_for_powerpc.patch
* quantum_espresso_add_ppc64le_archi_to_configure.patch
* espresso-implicit-pointer-decl.patch
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Thu Nov 7 00:06:36 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
- Fix unresolvable status for openSUSE < 1550 where openmpi1 is
still called openmpi.
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Fri Nov 1 14:35:58 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
- openmpi has been renamed to openmpi1; adapt BuildRequires and
file list accordingly.
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Thu Aug 6 17:37:51 UTC 2015 - normand@linux.vnet.ibm.com
- Two new patches to build ppc64/ppc64le archi
(not yet upstream)
quantum_espresso_add_ppc64le_archi_to_configure.patch
quantum_espresso_do_not_set_xlf_for_powerpc.patch
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Sat Mar 14 13:32:48 UTC 2015 - p.drouand@gmail.com
- Update to version 5.2.1
* No changelog available
- Use download Url as source
- Remove espresso-5.0.2-no-return-in-nonvoid-function.patch; fixed
on upstream release
- Update espresso-5.0.2-implicit-pointer-decl.patch >
espresso-implicit-pointer-decl.patch
- Add xspectra-5.2.1.tar.gz; needed to build package
- TODO file doesn't exist anymore
- Copy README into the package
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Fri May 2 18:07:08 UTC 2014 - dmitry_r@opensuse.org
- Fix finging of duplicate files in documentation
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Wed Apr 30 16:17:03 UTC 2014 - dmitry_r@opensuse.org
- Rename package to quantum-espresso to avoid conflict with espresso
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Thu May 23 19:21:36 UTC 2013 - scorot@free.fr
- first package
- Fix GCC warnings
* espresso-5.0.2-implicit-pointer-decl.patch
* espresso-5.0.2-no-return-in-nonvoid-function.patch
