quantum-espresso-openmpi4-6.8-3.3 RPM for x86_64

From OpenSuSE Tumbleweed for x86_64

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials.

Provides

• quantum-espresso-openmpi4
• quantum-espresso-openmpi4(x86-64)

Requires

• libblas.so.3()(64bit)
• libc.so.6()(64bit)
• libc.so.6(GLIBC_2.14)(64bit)
• libc.so.6(GLIBC_2.2.5)(64bit)
• libc.so.6(GLIBC_2.3)(64bit)
• libc.so.6(GLIBC_2.3.4)(64bit)
• libc.so.6(GLIBC_2.33)(64bit)
• libc.so.6(GLIBC_2.34)(64bit)
• libc.so.6(GLIBC_2.4)(64bit)
• libc.so.6(GLIBC_2.7)(64bit)
• libgcc_s.so.1()(64bit)
• libgcc_s.so.1(GCC_4.0.0)(64bit)
• libgfortran.so.5()(64bit)
• libgfortran.so.5(GFORTRAN_10)(64bit)
• libgfortran.so.5(GFORTRAN_8)(64bit)
• liblapack.so.3()(64bit)
• libm.so.6()(64bit)
• libm.so.6(GLIBC_2.2.5)(64bit)
• libm.so.6(GLIBC_2.27)(64bit)
• libm.so.6(GLIBC_2.29)(64bit)
• libmpi_mpifh.so.40()(64bit)
• libscalapack.so.2.1.0()(64bit)
• rpmlib(CompressedFileNames) <= 3.0.4-1
• rpmlib(FileDigests) <= 4.6.0-1
• rpmlib(PayloadFilesHavePrefix) <= 4.0-1
• rpmlib(PayloadIsZstd) <= 5.4.18-1

License

GPL-2.0-only

Changelog

* Mon Oct 23 2023 Nicolas Morey <nicolas.morey@suse.com>
  - Drop support for obsolete openmpi[123]
  - Prepare support for openmpi5
* Thu Sep 01 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 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 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.
* Wed Jan 29 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 07 2019 Atri Bhattacharya <badshah400@gmail.com>
  - Use multibuild to build different mpi (mvapich2, openmpi1,
    openmpi2, and openmpi3) and serial versions.
* Thu Nov 07 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 07 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 07 2019 Atri Bhattacharya <badshah400@gmail.com>
  - Fix unresolvable status for openSUSE < 1550 where openmpi1 is
    still called openmpi.
* Fri Nov 01 2019 Atri Bhattacharya <badshah400@gmail.com>
  - openmpi has been renamed to openmpi1; adapt BuildRequires and
    file list accordingly.

Files

/usr/lib64/mpi/gcc/openmpi4/bin/qe_alpha2f.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_average.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_bands.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_bse_main.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_cell2ibrav.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_cp.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_cppp.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_dist.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_dos.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_dvscf_q2r.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_dynmat.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_epa.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_epsilon.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_ev.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_fermi_proj.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_fermi_velocity.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_fqha.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_fs.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_gww.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_gww_fit.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_head.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_hp.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_ibrav2cell.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_initial_state.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_kpoints.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_lambda.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_ld1.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_manycp.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_manypw.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_matdyn.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_molecularnexafs.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_molecularpdos.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_neb.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_open_grid.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_path_interpolation.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_ph.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_phcg.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_plan_avg.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_plotband.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_plotproj.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_plotrho.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pmw.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_postahc.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pp.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_ppacf.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_projwfc.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pw.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pw2bgw.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pw2critic.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pw2gw.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pw2wannier90.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pw4gww.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pwcond.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_pwi2xsf.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_q2qstar.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_q2r.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_scan_ibrav.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_simple.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_simple_bse.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_simple_ip.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_spectra_correction.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_sumpdos.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_turbo_davidson.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_turbo_eels.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_turbo_lanczos.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_turbo_magnons.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_turbo_spectrum.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_wannier_ham.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_wannier_plot.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_wfck2r.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_wfdd.x
/usr/lib64/mpi/gcc/openmpi4/bin/qe_xspectra.x
/usr/share/doc/packages/quantum-espresso-openmpi4
/usr/share/doc/packages/quantum-espresso-openmpi4/README.md
/usr/share/licenses/quantum-espresso-openmpi4
/usr/share/licenses/quantum-espresso-openmpi4/License

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Fabrice Bellet, Fri Sep 20 00:34:22 2024