Changelog for quantum-espresso-6.8-150400.26.3.x86_64.rpm :

* Mon Oct 23 2023 nicolas.moreyAATTsuse.com- Drop support for obsolete openmpi[123]- Prepare support for openmpi5
* Thu Sep 01 2022 badshah400AATTgmail.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 2021 badshah400AATTgmail.com- Update to version 6.8:
* See release notes here: .- 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 2020 stefan.bruensAATTrwth-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 2020 badshah400AATTgmail.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 07 2019 badshah400AATTgmail.com- Use multibuild to build different mpi (mvapich2, openmpi1, openmpi2, and openmpi3) and serial versions.
* Thu Nov 07 2019 badshah400AATTgmail.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 07 2019 badshah400AATTgmail.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 07 2019 badshah400AATTgmail.com- Fix unresolvable status for openSUSE < 1550 where openmpi1 is still called openmpi.
* Fri Nov 01 2019 badshah400AATTgmail.com- openmpi has been renamed to openmpi1; adapt BuildRequires and file list accordingly.
* Thu Aug 06 2015 normandAATTlinux.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 2015 p.drouandAATTgmail.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