File quantum-espresso.changes of Package quantum-espresso

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File quantum-espresso.changes of Package quantum-espresso (Revision 5e8defb10971db6809f8264842bc914e)

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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

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File quantum-espresso.changes of Package quantum-espresso (Revision 5e8defb10971db6809f8264842bc914e)

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