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File quantum-espresso.changes of Package quantum-espresso
------------------------------------------------------------------- Mon Oct 23 12:06:05 UTC 2023 - Nicolas Morey <nicolas.morey@suse.com> - Drop support for obsolete openmpi[123] - Prepare support for openmpi5 ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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. ------------------------------------------------------------------- Mon Feb 10 00:17:26 UTC 2020 - Stefan BrĂ¼ns <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. ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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 ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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. ------------------------------------------------------------------- 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 ------------------------------------------------------------------- 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 ------------------------------------------------------------------- Fri May 2 18:07:08 UTC 2014 - dmitry_r@opensuse.org - Fix finging of duplicate files in documentation ------------------------------------------------------------------- Wed Apr 30 16:17:03 UTC 2014 - dmitry_r@opensuse.org - Rename package to quantum-espresso to avoid conflict with espresso ------------------------------------------------------------------- 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
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