forked from pool/quantum-espresso
Atri Bhattacharya
f701e00c1f
- Drop support for obsolete openmpi[123] - Prepare support for openmpi5 OBS-URL: https://build.opensuse.org/request/show/1119635 OBS-URL: https://build.opensuse.org/package/show/science/quantum-espresso?expand=0&rev=20
165 lines
6.9 KiB
Plaintext
165 lines
6.9 KiB
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Mon Oct 23 12:06:05 UTC 2023 - Nicolas Morey <nicolas.morey@suse.com>
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- Drop support for obsolete openmpi[123]
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- Prepare support for openmpi5
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-------------------------------------------------------------------
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Thu Sep 1 10:03:54 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com>
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- Add quantum-espresso-rpmlintrc file to disable false positives
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about executable stacks in binaries.
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- Parallel make leads to race issues causing build failures;
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enforce -j1 when running %make_build.
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Sun Nov 21 13:31:34 UTC 2021 - Atri Bhattacharya <badshah400@gmail.com>
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- Update to version 6.8:
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* See release notes here:
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<https://gitlab.com/QEF/q-e/-/tags/qe-6.8>.
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- Drop backports-6.4.1.git-diff: incorporated upstream.
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- Add quantum-espresso-devxlib-no-download.patch: Patch to avoid
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downloading devxlib from the web; we supply it as an additional
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source instead.
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- Add devxlib as an additional source and copy it to dir where
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quantum-espresso build expects.
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- Add openmpi4 as multibuild flavor.
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- Drop mvapich2 multibuild flavor, not well supported and builds
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fail.
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- Hack-ish work-arounds to prevent build failures all around
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(locally checked that tests work; but they need further
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downloads and hacks, and is best avoided within the build system
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itself):
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* Turn off errors on return-type warnings in %optflags.
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* Allow compilation to proceed despite minor rank mis-matches by
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passing -fallow-argument-mismatch as an additional flag to
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fortran compiler (for GCC >= 10 only).
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* Explicitly pass blas, lapack, and fftw3 library flags to
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configure; otherwise the build tried to build each of these
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internally; for fftw3 use parallel or serial library depending
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on mulbuild flavor.
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- Link against scalapack for parallel build flavors.
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-------------------------------------------------------------------
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Mon Feb 10 00:17:26 UTC 2020 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
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- Add missing Provides/Obsoletes for renamed openmpi1 package.
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- Avoid overriding ExclusiveArch for disabled flavors.
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- Cleanup spec file, use same patterns as other MPI packages.
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-------------------------------------------------------------------
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Wed Jan 29 11:48:03 UTC 2020 - Atri Bhattacharya <badshah400@gmail.com>
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- Remove duplicated definitions.
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- Remove bogus undefines of suffix and mpi_flavor for "serial"
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flavour. The former causes builds to fail for openSUSE >= 1550
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using rpm >= 4.15.
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-------------------------------------------------------------------
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Thu Nov 7 14:50:51 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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- Use multibuild to build different mpi (mvapich2, openmpi1,
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openmpi2, and openmpi3) and serial versions.
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-------------------------------------------------------------------
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Thu Nov 7 00:52:39 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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- Add backports-6.4.1.git-diff: Backported fixes for version
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6.4.1 from upstream:
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* Bug in spin-polarized meta-GGA
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* Unphysical fractional translations (tau/n with n/=2,3,4,6)
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were not explicitly discarded, thus leading in unfortunate
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cases to strange values for FFT factors and grids. Also: if
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"nosym" is true, inversion symmetry flag (invsym) and info on
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FFT factors (fft_fact) must also be reset
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* PPACF wasn't working any longer in v.6.4 and 6.4.1 for nspin=2
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and for hybrid functionals
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* option "write_unkg" of pw2wannier90.f90 wasn't working as
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expected
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* Input parameters (for restarting DFPT+U calculations)
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read_dns_bare and d2ns_type were missing in the PH input
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namelist, and moreover they were not broadcasted.
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-------------------------------------------------------------------
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Thu Nov 7 00:48:21 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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- Update to version 6.4.1:
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* A warning is issued if the lattice parameter seems to be a
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conversion factor instead of a true lattice parameter.
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* A warning is issued if ibrav=0 is used for systems having
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symmetry.
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* [HP] the code was not working correctly when fractional
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translations were present
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* [HP] there was a bug in the case when either there is only one
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k point, or when k pools are used and some of the pools have
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only one k point.
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* Restart of ph.x with 2D boundary conditions has been fixed
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(see gitlab issue #102 (closed))
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* XML file correctly written if tetrahedra are used (see gitlab
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issue #103 (closed))
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- Major changes since last packaged version including backward
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incomaptible changes: See
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* https://gitlab.com/QEF/q-e/-/tags/qe-6.0.0
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* https://gitlab.com/QEF/q-e/-/tags/qe-6.1.0
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* https://gitlab.com/QEF/q-e/-/tags/qe-6.2.0
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* https://gitlab.com/QEF/q-e/wikis/Releases/Quantum-Espresso-6.3-Release-Notes
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* https://gitlab.com/QEF/q-e/wikis/Releases/Quantum-Espresso-6.4-Release-Notes
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- Drop patches no longer compatible or needed with updated
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version:
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* quantum_espresso_do_not_set_xlf_for_powerpc.patch
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* quantum_espresso_add_ppc64le_archi_to_configure.patch
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* espresso-implicit-pointer-decl.patch
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-------------------------------------------------------------------
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Thu Nov 7 00:06:36 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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- Fix unresolvable status for openSUSE < 1550 where openmpi1 is
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still called openmpi.
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-------------------------------------------------------------------
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Fri Nov 1 14:35:58 UTC 2019 - Atri Bhattacharya <badshah400@gmail.com>
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- openmpi has been renamed to openmpi1; adapt BuildRequires and
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file list accordingly.
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-------------------------------------------------------------------
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Thu Aug 6 17:37:51 UTC 2015 - normand@linux.vnet.ibm.com
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- Two new patches to build ppc64/ppc64le archi
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(not yet upstream)
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quantum_espresso_add_ppc64le_archi_to_configure.patch
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quantum_espresso_do_not_set_xlf_for_powerpc.patch
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-------------------------------------------------------------------
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Sat Mar 14 13:32:48 UTC 2015 - p.drouand@gmail.com
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- Update to version 5.2.1
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* No changelog available
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- Use download Url as source
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- Remove espresso-5.0.2-no-return-in-nonvoid-function.patch; fixed
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on upstream release
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- Update espresso-5.0.2-implicit-pointer-decl.patch >
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espresso-implicit-pointer-decl.patch
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- Add xspectra-5.2.1.tar.gz; needed to build package
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- TODO file doesn't exist anymore
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- Copy README into the package
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-------------------------------------------------------------------
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Fri May 2 18:07:08 UTC 2014 - dmitry_r@opensuse.org
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- Fix finging of duplicate files in documentation
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-------------------------------------------------------------------
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Wed Apr 30 16:17:03 UTC 2014 - dmitry_r@opensuse.org
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- Rename package to quantum-espresso to avoid conflict with espresso
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-------------------------------------------------------------------
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Thu May 23 19:21:36 UTC 2013 - scorot@free.fr
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- first package
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- Fix GCC warnings
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* espresso-5.0.2-implicit-pointer-decl.patch
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* espresso-5.0.2-no-return-in-nonvoid-function.patch
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